2 – Pu catalyst

2,4-diamino-6-hydroxypyrimidine

Structural formula

Business number	0175
Molecular formula	C4H6N4O
Molecular weight	126.12
label	2,4-Diamino-6-hydroxypyrimidine, 2,6-Diamino-4-pyrimidinol, 2,6-Diamino-4-pyrimidinone, Heterocyclic compounds

Numbering system

CAS number:56-06-4

MDL number:MFCD00149408

EINECS number:200-254-4

RTECS number:None

BRN number:125006

PubChem number:24278824

Physical property data

1. Properties: Yellow needle-like crystals

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL , air=1): Undetermined

4. Melting point (ºC): 260~270

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Not determined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.78

2. Molar volume (cm³/mol): 78.8

3. Isotonic specific volume (90.2K ): 262.2

4. Surface tension (dyne/cm): 122.2

5. Polarizability (10^-24cm³): 12.99

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.8

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 17

6. Topological molecular polar surface area (TPSA): 93.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 205

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 0

14. Uncertain chemical bond stereocenters Quantity: 0

15. Quantity of covalent bond units: 1

Properties and stability

Low toxicity. Operators should wear protective equipment to avoid contact with skin.

Storage method

This product should be sealed and stored away from light.

Plastic bag lined inside and woven bag packed outside. Store in a cool, ventilated, dry place, protected from sun and moisture, and away from fire and heat sources. When transporting, load and unload gently to avoid damage to the packaging.

Synthesis method

Heat and stir guanidine nitrate in sodium methoxide (or 50% NaOH) solution. After refluxing for half an hour, add methyl cyanoacetate dropwise and reflux for 2 hours. After the reaction is completed, heat and recover methanol. Heat water in the residue to dissolve it. When the temperature reaches 80°C, add acetic acid to adjust pH = 8 to precipitate product crystals. Cool to below 20°C, filter, wash and dry to obtain.

Purpose

For detection of nitrates and nitrites. Organic Synthesis. Pharmaceutical intermediates. It is used in the production of the drug Oncin-M, the antihypertensive drug Minadridine, and the anti-anemia drug folic acid.

2,5-Dimethoxybenzaldehyde

Structural formula

Business number	025L
Molecular formula	C9H10O3
Molecular weight	166.17
label	2,5-dimethoxybenzoin aldehyde, 2,5-Dimethoxy-benzaldehyde

Numbering system

CAS number:93-02-7

MDL number:MFCD00003314

EINECS number:202-211-5

RTECS number:CU5740500

BRN number:509301

PubChem number:24893408

Physical property data

1. Characteristics: light yellow crystalline powder

2. Density (g/mL,25/4℃)： Undetermined

3 . Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (ºC): 45-50

5. Boiling point (ºC,Normal pressure):146

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

17. Explosion limit (%, V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: soluble in ethanol, ether and other organic solvents.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 46.36

2. Molar Volume (m³/mol）：149.1

3. isotonic specific volume (90.2K):365.6

4. Surface Tension (dyne/cm):36.1

5. Polarizability（10^-24cm³):18.37

Compute chemical data

1 , Reference value for hydrophobic parameter calculation (XlogP): 1.5

2 , Number of hydrogen bond donors: 0

3 , Number of hydrogen bond acceptors: 3

4、 Number of rotatable chemical bonds: 3

5 , Number of tautomers:

6、 Topological molecular polar surface area ( TPSA): 35.5

7 , Number of heavy atoms: 12

8 , Surface charge: 0

9 , Complexity: 147

10 , Isotope atomic number: 0

11, Determine the number of atomic stereocenters: 0

12 , Uncertain number of atomic stereocenters: 0

13 , Determine the number of stereocenters of chemical bonds: 0

14 , Uncertain number of chemical bond stereocenters: 0

15 , Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored away from light.

Synthesis method

Using the corresponding hydroxymethoxybenzaldehyde as raw material, it is prepared by methylation reaction with dimethyl sulfate in an alkali aqueous solution.

Purpose

Used as organic intermediates

1,2,3-Trichloropropene (cis-trans isomer mixture)

Structural formula

Business number	02AN
Molecular formula	C3H3Cl3
Molecular weight	145
label	Aliphatic halogenated derivatives

Numbering system

CAS number:96-19-5

MDL number:None

EINECS number:None

RTECS number:UD2450000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 1.414

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 142

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.5030

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC ): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Insoluble in water. Soluble in ethanol and chloroform.

Toxicological data

1. Skin/eye irritation

Open irritation test: rabbit, skin contact: 10mg/24H, severity of reaction: severe.

Standard Draize test: Rabbit, eye contact: 50 mg, severity of reaction: moderate.

2. Acute toxicity: Rat oral LD50: 616mg/kg; Rat inhalation LCLo: 500ppm/4H; Rabbit skin contact LD50: 640μL/kg;

3 , Other multi-dose toxicity: rats inhaled TCLo: 36ppm/6H/4W-C;

4. Mutagenicity

Mutation of microorganism Salmonella typhimurium: 1μmol/plate;

DNA inhibition of human HeLa cells: 1700μmol/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 30.39

2. Molar volume (cm³/mol): 105.6

3. Isotonic specific volume (90.2K ): 250.2

4. Surface tension (dyne/cm): 31.4

5. Polarizability (10-24cm3): 12.04

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5, Number of tautomers:

6, Topological molecular polar surface area (TPSA): 0

7 , Number of heavy atoms: 6

8, Surface charge: 0

9, Complexity: 57.1

10, Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Toxic, irritating to human lungs and stomach. Because the product contains a small amount of chloroacetone, it has tear-inducing properties. Protective equipment should be worn during operation and should be replaced immediately if it is attached to clothing.
　

Storage method

For personal use, it is transported by pipeline; for export, it can be packed in iron drums.

Synthesis method

The preparation method is to add tetrachloropropane and ethanol into the reaction kettle, stir and heat to reflux, add potassium hydroxide in batches within 1 hour, complete the addition and reflux for 2 hours, cool, filter, and wash the filtrate twice with water. The water layer is extracted with dichloroethane, combined with the oil layer, desolvated, and distilled under reduced pressure. The 74-91°C/13.3 kPa fraction is collected as the finished product.

Purpose

Used as an intermediate for the herbicide oatmein.

It is mainly used as an intermediate for the pesticides and herbicides Ovenamidine and Odontamine No. 1, and is also a raw material for manufacturing special plastics.

1,2,3-Trichloropropane

Structural formula

Business number	02AM
Molecular formula	C3H5Cl3
Molecular weight	147
label	Aliphatic halogenated derivatives

Numbering system

CAS number:96-18-4

MDL number:MFCD00000946

EINECS number:202-486-1

RTECS number:TZ9275000

BRN number:1732068

PubChem number:24869995

Physical property data

1. Properties: colorless to light yellow liquid with chloroform smell. ^[1]

2. Melting point (℃): -14.7^[2]

3. Boiling point (℃): 156.8^[3]

4. Relative density (water=1): 1.39 (20℃)^[4]

5. Relative vapor density (air = 1): 5.0^[5]

6. Saturated vapor pressure (kPa): 1.33 (46℃)^[6]

7. Heat of combustion (kJ/mol): -1733.0^[7]

8. Critical pressure (MPa): 3.87^[8]

9. Octanol/water partition coefficient: 2.27^[9]

10. Flash point (℃): 71.1 (CC); 82.2 (OC) ^[10]

11. Ignition temperature (℃): 304^[11]

12. Explosion upper limit (%): 12.6^[12]

13. Explosion lower limit (%): 3.2^[13]

14. Solubility: Slightly soluble in water, soluble in ethanol, ether, oils, lipids, and paraffin. ^[14]

15. Viscosity (mPa·s, 20ºC): 0.2505

16. Flash point (ºC, closed): 73.3

17. Flash point (ºC, open): 78.9

18. Vapor pressure (kPa, 9.0ºC): 0.13

19. Vapor pressure (kPa, 46.0ºC ): 1.33

20. Heat of evaporation (KJ/mol, b.p.): 40.56

21. Heat of combustion (KJ/mol, liquid): 1735.9

22. Specific heat capacity (KJ/(kg·K), 20ºC): 1.235

23. Volume expansion coefficient (K^-1, 20ºC): 0.00096

24. Relative density (25℃, 4℃): 1.3832

25. Refractive index at room temperature (n²⁵): 1.4812

26. Solubility Parameter (J·cm^-3)^0.5: 20.148

27.van der Waals area (cm²·mol ^-1): 8.690×10⁹

28. van der Waals volume (cm³·mol^-1): 62.720

29. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -182.9

30 .Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -230.6

31. Liquid phase standard hot melt (J·mol^-1·K^-1): 172.4

Toxicological data

1. Acute toxicity^[15]

LD50: 108μl (150mg)/kg (rat oral); 369mg/kg ( Mouse oral); 372μl (517mg)/kg (rabbit transdermal)

LC50: 3400mg/m³ (mouse inhalation, 2h)

2. Irritation^[16]

Rabbit transdermal: 500μl (24h), mild irritation.

Rabbit eye: 100μl, moderate irritation.

3. Mutagenicity ^[17] Microbial mutagenicity: Salmonella typhimurium 500ng/dish. DNA damage: human lymphocytes 2mmol/L. Cytogenetic analysis: Rats inhaled 800μg/L. Sister chromatid exchange: hamster lung 300 μmol/L.

4. Carcinogenicity^[18] IARC Carcinogenicity��Comment: G2A, possible human carcinogen.

Ecological data

1. Ecotoxicity^[19]

LC50: 42mg/L (7d) (Rainbow killifish); 109mg/L (48h) (Medaka)

EC50: 45mg/L (24h) (Daphnia)

2. Biodegradability ^[20]

Aerobic biodegradation (h): 4320~8640

Anaerobic biodegradation (h): 17280~34560

3. Non-biodegradability^[21]

Photooxidation half-life in air (h): 61~613

First-order hydrolysis half-life (h ): 44

4. Other harmful effects ^[22] This substance is harmful to the environment and has an accumulation effect in groundwater.

Molecular structure data

1. Molar refractive index: 30.45

2. Molar volume (cm³/mol): 112.5

3. Isotonic specific volume (90.2K ): 264.2

4. Surface tension (dyne/cm): 30.3

5. Polarizability: 12.07

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 25.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It is slightly corrosive to metals. When water is present, it decomposes into highly corrosive hydrogen chloride. Light can accelerate this decomposition. The acidity of 1,2,3-trichloropropane that has been stored or recycled for a long time should be checked before use. Toxic gases are produced during pyrolysis or combustion, so contact with red-hot objects should be avoided.

2. When heated with solid potassium hydroxide, hydrogen chloride is removed, and the main product of the reaction is 1,3-dichloropropene and a small amount of 2,3-dichloropropene. It is heated under pressure with water or sodium bicarbonate aqueous solution in the presence of copper to generate glycerin.

3. Stability^[23] Stable

4. Incompatible substances^[24] Strong oxidizing agent, strong alkali

5. Conditions to avoid contact^[25] Moist air, light, heat

6. Polymerization hazard^[26] No polymerization

7. Decomposition products^[27] Hydrogen chloride

Storage method

Storage Precautions^[28] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. α-Propylene chloride chlorination method: Propylene is chlorinated at high temperature to obtain allyl chloride. After washing and separation, it is then chlorinated at low temperature and fractionated to obtain the finished product.

2. Dichloroisopropanol Law.

Purpose

1. Used to produce pesticides, organic synthesis, and gas chromatography comparison samples. Used as a paint stripper for varnishes and coatings, and a solvent for engine cleaning. It can also be used as a raw material for pesticides such as chlormequat and Oat Di No. 1.

2. Used as solvent and intermediate. ^[29]

2,3-dibromo-1-propanol

Structural formula

Business number	02AH
Molecular formula	C3H6Br2O
Molecular weight	217.89
label	2,3-Dibromopropanol, Allyl alcohol dibromide, 2,3-Dibromopropanol, 2,3-Dibromo-1-propanol, 1,2-Dibromopropan-3-ol, flame retardant, Multifunctional solvent

Numbering system

CAS number:96-13-9

MDL number:MFCD00004699

EINECS number:202-480-9

RTECS number:UB0175000

BRN number:1719127

PubChem number:24893858

Physical property data

1. Properties: colorless oily liquid.

2. Density (g/mL, 20/4℃): 2.14

3. Boiling point (ºC, normal pressure): 219^d

4. Boiling point (ºC, 1.6KPa): 101

5. Refractive index (n20ºC): 1.5625

6. Flash point (ºC): 110

4. p>

7. Solubility: Soluble in alcohol, ether, benzene, acetone and acetic acid, slightly soluble in water.

Toxicological data

1. Skin/eye irritation: Standard Draize test: rabbit, eye contact: 100μL/24H, severity of reaction: severe.

2. Acute toxicity: Oral LD50 in rats: 681mg/kg; Inhalation LC50 in rats: 9920mg/m³/4H; Intraperitoneal LD50 in mice: 125mg/ kg; Rabbit skin contact LD50: 316mg/kg;

3. Other multiple dose toxicity: Rat by inhalation TCLo: 500mg/kg/4H-3W-I; Rat skin contact TDLo: 11505mg /kg/13W-I;

4. Chronic toxicity/carcinogenicity: Rat skin contact TDLo: 47940mg/kg/51W-I; Mouse skin contact TDLo: 37170mg/kg/42W- I;

5. Mutagenicity: Microbial Salmonella Typhimurium mutation: 203μg/plate;

Microbial Salmonella Typhimurium mutation: 3300μg/plate; Hamster cell mutation experiment: 20μmol/L ;

E. coli mutation: 313μg/plate; Drosophila oral sex chromosome loss and non-disjunction experiment: 500ppm;

Drosophila oral genetic translocation experiment: 500ppm ;DNA damage to rat cells: 1μmol/L;

nbsp; DNA synthesis in rat liver: 100 μmol/L; morphological transformation of hamster embryos: 500 μmol/L;

6. Toxic when taken orally. Irritating to eyes, respiratory system and skin. There is the possibility of irreversible damage to the body.

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.90

2. Molar volume (cm³/mol): 102.3

3. Isotonic specific volume (90.2K ): 269.8

4. Surface tension (dyne/cm): 48.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 13.04

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 32

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Stored in a cool and dark place.

Synthesis method

1. Obtained from the addition of propylene alcohol and bromine. Add propylene alcohol to the carbon tetrachloride solvent, perform bromination when adding bromine at 25-27°C, keep the temperature for 1 hour after adding (at 50±2°C), then distill to recover carbon tetrachloride, wash with water and sodium carbonate to pH The value is 7-8, dry, filter and clear, distill under reduced pressure, and collect the 140-160°C (2.66kPa) fraction as the finished product. It can also be produced without solvent: add propylene alcohol into the reaction pot, stir and cool. Add bromine dropwise below 10°C. The dropping speed is preferably such that the reaction temperature does not exceed 20°C. After the addition is completed, stir at room temperature for 1.5 hours, add water and stir for 10 minutes, let it stand, separate the oil layer, add sodium carbonate solution to neutralize it to neutrality. Leave to stand, separate the oil layer, distill under reduced pressure, and collect the 115-125°C (3.99-5.32kPa) fraction to obtain 2,3-dibromo-1-propanol.

2. Preparation method:

In a reaction bottle equipped with a stirrer, thermometer and dropping funnel, add 58g (1.0mol) of propylene alcohol (2) and 100mL of carbon tetrachloride. While cooling in a water bath, slowly add 160g of bromine dropwise. (1.0 mol), control the dropping speed to keep the temperature of the reaction solution at 25~27°C. After the addition is completed, slowly increase the temperature to 50°C and keep the reaction for 1 hour. Carbon tetrachloride was evaporated under reduced pressure, and the residue was washed with water and sodium carbonate solution until neutral. Dry with anhydrous sodium sulfate and distill under reduced pressure. Collect the fraction at 115~125℃/4~5.2kPa to obtain 175g of 2,3-1-propanol (1) with a yield of 80%. ^[1]

Purpose

Used in organic synthesis as solvent and flame retardant. Used as an intermediate for antidote dimercaprol and polyurethane foam, unsaturated polyester, phenolic, epoxy resin and polypropylene flame retardant products.

1,2,3-tribromopropane

Structural formula

Business number	02AF
Molecular formula	C3H5Br3
Molecular weight	280.78
label	tribromopropane, s-Tribromopropane, sym-Tribromopropane, BrCH2CH(Br)CH2Br, nematicides, Halogenated hydrocarbon solvents, aliphatic compounds

Numbering system

CAS number:96-11-7

MDL number:MFCD00017884

EINECS number:202-478-8

RTECS number:TZ8300000

BRN number:1732082

PubChem number:24848905

Physical property data

1. Properties: colorless or light yellow liquid, irritating

2. Density (g/mL, 20/4℃): 2.4209

3. Relative density (25℃, 4℃): 2.4107

4. Melting point (ºC): 76.2

5. Boiling point (ºC, normal pressure): 220

6 . Refractive index at room temperature (n²⁵): 1.5836

7. Refractive index (n20ºC): 1.5862

8. Flash point (ºC): 94

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure ( mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient relationship Value: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: soluble in ethanol, ether and chloroform, insoluble in water

Toxicological data

1. Acute toxicity: Rat oral LDLo: 500mg/kg;

2. Reproductive toxicity

Rat oral TDLo: 250mg/kg (male rats 5 days old before mating); rat intraperitoneal TDLo: 23869 μg/kg (male rats 1 day before mating);

3. Mutagenicity

Microbial Salmonella typhimurium mutation: 1 μmol/plate ;

Microbiological Salmonella typhimurium mutation: 500μg/plate;

Transperitoneal DNA damage in rats: 1404μg/kg;

DNA damage in rat testicles : 1μmol/L;

Rat oral dominant lethal test: 250mg/kg/5D; Toxic, harmful if inhaled or taken.

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 39.10

2. Molar volume (cm³/mol): 117.9

3. Isotonic specific volume (90.2K): 305.3

4. Surface tension (dyne/cm): 44.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 15.50

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 25.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidants. Avoid contact with skin as it may cause irritation.

Storage method

Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. It should not be stored in large quantities or for long periods of time. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Preparation method:

In a reaction bottle equipped with a stirrer, reflux condenser (equipped with a calcium chloride drying tube), dropping funnel, and thermometer, add 182g (1.5mol) of allyl bromide ^① (2) ), 250mL dry carbon tetrachloride. Cool to -5°C in an ice-salt bath, add 255g (1.6 mol) of dry bromine dropwise from the dropping funnel, and control the dropping speed to raise the reaction solution to 0°C, and complete the addition in about 1.5 hours. Slowly warm to room temperature and continue stirring for 30 min. The solvent was distilled under reduced pressure, and then the fraction at 92-93°C/1.33kpa was collected to obtain 400g of almost colorless liquid 1,2,3-tribromopropane (1), with a yield of 95%. Note: ① Allyl bromide is best treated before use. The treatment method is as follows: first dry with anhydrous calcium chloride, then distill, and collect the fraction at 69~72°C. ^[1]

Purpose

Used in nematicides, solvents, and organic synthesis intermediates.

2,5-Dimethyl-1-phenylpyrrole-3-carbonylaldehyde

Structural formula

Business number	01TF
Molecular formula	C13H13NO
Molecular weight	199.25
label	2,5-Dimethyl-1-phenyl-1h-pyrrole-3-carbaldehyde, 2,5-Dimethyl-1-phenyl-1h-pyrrole-3-carboxaldehyde

Numbering system

CAS number:83-18-1

MDL number:MFCD00051494

EINECS number:201-458-6

RTECS number:None

BRN number:144790

PubChem ID:None

Physical property data

1. Physical property data

1. Character: Uncertain

2. Density (g/mL,25/4℃)：Not sure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC): 89-90
5. Boiling point (ºC,Normal pressure):Uncertain

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flashpoint (ºC):Not sure
9. Specific optical rotation (º): Unsure

10. Autoignition point or ignition temperature (ºC): Unsure

11. Vapor pressure (kPa,25ºC): Unsure

12. Saturated vapor pressure (kPa,60ºC): Unsure

13. Heat of combustion (KJ/mol): Unsure

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of the partition coefficient (water): Uncertain

17. Explosion limit (%,V/V): Unsure

18. Lower explosion limit (%,V/V): Unsure

19. Solubility: Uncertain.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 22

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 223

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

2,3-Heptanedione

Structural formula

Business number	02AA
Molecular formula	C7H12O2
Molecular weight	128.17
label	2,3-heptanedione, Acetyl valeryl, CH3(CH2)3COCOCH3

Numbering system

CAS number:96-04-8

MDL number:MFCD00036550

EINECS number:202-472-5

RTECS number:None

BRN number:1700989

PubChem number:24901130

Physical property data

1. Properties: slightly yellow liquid.

2. Density (g/mL, 20℃): 0.92

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 18mmHg): 64

7. Refractive index: 1.415

8. Flash point (ºC): 41

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC) : Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined Determined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in water, soluble in ethanol.

Toxicological data

None yet

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 34.53

2. Molar volume (cm³/mol): 138.3

3. Isotonic specific volume (90.2K ): 320.7

4. Surface tension (dyne/cm): 28.9

5. Polarizability (10-24cm3): 13.69

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 13

6. Topological molecular polar surface area (TPSA): 34.1

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 116

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration centerQuantity: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Synthesized from butyl acetoacetate and ethyl butyl ketone or mevalyl ketone.

Purpose

Mainly used for flavors such as cream, cheese, nuts, and rum.

2,4,5-Trichlorophenol

Structural formula

Business number	02A8
Molecular formula	C6H3Cl3O
Molecular weight	197.45
label	2,4,5-Trichlorophenol, 2,4,5-Trichlorophenol, 2,4,5-Trichloro-1-hydroxy-benzene, Aromatic halogen derivatives

Numbering system

CAS number:95-95-4

MDL number:MFCD00002170

EINECS number:202-467-8

RTECS number:SN1400000

BRN number:607569

PubChem number:24889473

Physical property data

1. Properties: colorless needle-like crystals or gray flakes with a strong phenol smell.

2. Density (g/mL, 25℃): 1.678

3. Relative vapor density (g/mL, air=1): 7.4

4. Melting point (ºC): 68

5. Boiling point (ºC, normal pressure): 246

6. Boiling point (ºC, 18mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, 72ºC) : 0.133

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure ( KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, soluble in carbon tetrachloride, alcohol, benzene, and ether.

Toxicological data

1. Acute toxicity: Rat oral LD50: 820mg/kg; Rat intraperitoneal LD50: 355mg/kg; Rat subcutaneous LD50: 2260mg/kg;

Mouse oral LD50 : 600mg/kg; mouse intravenous LD50: 56mg/kg; guinea pig oral LD50: 1mg/kg; mammal LD50: 150mg/kg;

2. Other multiple dose toxicity: rat oral TDLo: 98mg/kg/98D-C;

3. Chronic toxicity/carcinogenicity

Mouse skin contact TDLo: 6700mg/kg/16W-I;

4. Reproductive toxicity

Oral TDLo in mice: 4mg/kg (8-12 days after conception in female mice);

5. Mutagenicity

Microbiology Salmonella typhimurium mutation: 10μg/plate;

Cytogenetic analysis of hamster ovary: 150mg/L;

Ecological data

This substance is harmful to the environment and it is recommended not to let it enter the environment.

Molecular structure data

1. Molar refractive index: 42.81

2. Molar volume (cm³/mol): 123.7

3. Isotonic specific volume (90.2K): 329.8

4. Surface tension (dyne/cm): 50.5

5. Polarizability (10 -24cm3): 16.97

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 120

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxidants, acid anhydrides, and acid chlorides.

2. It is highly toxic and highly irritating if swallowed or inhaled. Can be poisoned by absorption through the skin. The oral dose for rats is LD50820mg/kg, and the oral dose for guinea pigs is LD501000mg/kg.
　

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants, acid anhydrides and acid chlorides, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

2. The wooden box outside the glass bottle is lined with padding or an iron drum. Store in a cool, ventilated warehouse; load and unload with care when handling to prevent damage to the container.

Synthesis method

Put 2,3,5,6-tetrachlorobenzene, solid alkali, and methanol into the autoclave, control the temperature at 135-152°C, and the pressure at 0.5-1.4MPa, and keep it for 14 hours. The reaction solution is cooled to 60°C, methanol is recovered by distillation, the residual liquid is released, cooled for crystallization, and filtered. Dissolve the crystals in water, heat to 70°C, add insurance powder, adjust pH = 9.2-9.6, add activated carbon, and decolorize at 95°C for half an hour. Filter, cool the filtrate to below 15°C, add hydrochloric acid to pH=2-3, filter out 2,4,5-trichlorophenol, and dry at 45°C to obtain the finished product.

Purpose

Used as fungicide and gas chromatography comparison sample.

1,2,4,5-Tetrachlorobenzene

Structural formula

Business number	02A7
Molecular formula	C6H2Cl4
Molecular weight	215
label	None

Numbering system

CAS number:95-94-3

MDL number:MFCD00000549

EINECS number:202-466-2

RTECS number:DB9450000

BRN number:1618315

PubChem number:24848038

Physical property data

1. Character: white flakes^[1]

2. Melting point (℃): 139~142^[2]

3. Boiling point (℃): 243~246^[3]

4. Relative density (water=1): 1.73 (10℃)^{[4 ]}

5. Relative vapor density (air=1): 7.4^[5]

6. Saturated vapor pressure (kPa): <0.013 (25℃)^[6]

7. Critical temperature (℃): 489.8^[7]

8 .Critical pressure (MPa): 3.38^[8]

9. Octanol/water partition coefficient: 4.64^[9]

10. Flash point (℃): 155 (CC) ^[10]

11. Solubility: insoluble in water, slightly soluble in ethanol, soluble in benzene and ether and chloroform. ^[11]

12. Vapor pressure temperature (ºC, 5.33kPa): 146

13. Vapor pressure temperature (ºC, 8.0kPa) :157.7

14. Vapor pressure temperature (ºC, 13.3kPa): 173.5

15. Vapor pressure temperature (ºC, 26.7kPa): 196

16. Vapor pressure temperature (ºC, 53.3kPa): 220.3

17. Vapor pressure temperature (ºC, 101.3kPa): 245

18. Gas phase standard entropy (J ·mol^-1·K^-1): 393.60

19. Gas phase standard hot melt (J·mol^-1·K^-1)：144.79

Toxicological data

1. Acute toxicity^[20] LD50: 1500mg/kg (rat oral)

2. Irritation No data yet

3. Subacute and chronic toxicity ^[21] Rabbit inhalation contains 20% tetrachlorobenzene (concentration 4~ 5g/m³ or 8~10g/m³) powder for 1 to 17 days, resulting in a decrease in red blood cells and hemoglobin and an increase in lymphocytes. When rats were fed 0.005 mg/kg, the conditioned reflex activity was changed, the sulfhydryl content in the serum was reduced, and the liver function was slightly disordered.

Ecological data

1. Ecotoxicity^[22]

LC50: 4.35mg/L (48h), 1.55mg/L (96h) (blue gill sunfish); 26.4mg/L (48h) (medaka)

2. Biodegradability^[23]

Aerobic biodegradation (h): 672~4320

Anaerobic biodegradation (h): 2880~17280

3. Non-biodegradability^[24]

Photooxidation half-life in air (h): 763.1~7631

First-order hydrolysis half-life (h): >879a

4. Bioaccumulation ^[25]

BCF: 2720~4830 (carp, exposure concentration 10ppb, exposure time 8 weeks ); 1650~3930 (carp, exposure concentration 1ppb, exposure time 8 weeks)

Molecular structure data

1. Molar refractive index: 45.83

2. Molar volume (cm³/mol): 137.2

3. Isotonic specific volume (90.2K ): 350.7

4. Surface tension (dyne/cm): 42.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.16

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 90.3

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[26] Stable

2. Incompatible substances^[27] Strong oxidizing agent, strong alkali

3. Conditions to avoid contact^[28] Heating

4. Polymerization hazard^[29] No polymerization

5. Decomposition products^[30] Hydrogen chloride

Storage method

Storage Precautions^[31] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants, alkalis, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Prepared from chlorination of o-dichlorobenzene.

Purpose

Used as an intermediate in organic synthesis. ^[32]