3-mercapto-1,2-propanediol structural formula

3-mercapto-1,2-propanediol structural formula

Structural formula

Business number 02AV
Molecular formula C3H8O2S
Molecular weight 108.16







Numbering system

CAS number:96-27-5

MDL number:MFCD00004879

EINECS number:202-495-0

RTECS number:TY8140000

BRN number:1732046

PubChem number:24896684

Physical property data

1. Characteristics: Colorless to light yellow transparent viscous liquid with strong hygroscopicity and sulfur smell.

2. Density (g/mL,20):1.24

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,normal pressure):118

6. Boiling point (ºC, kPa): Not determined

7. Refractive index:1.527

8. Flashpoint (ºC): 149

9. Bi XuanPhotometric (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 and water (octanol/Log value of the partition coefficient (water): undetermined

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

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

19. Solubility:Insoluble in ether, soluble in water, ethanol and acetone.

Toxicological data

1. Acute toxicity: rat intraperitoneal LD50: 390mg/kg; Mouse intraperitoneal LD50: 340mg/kg; Cat intraperitoneal LD50 : 220mg/kg; rabbit intraperitoneally LD50: 250mg/kg;

2, and many others Dose toxicity: Rat skin contact TDLo: 12mg/kg/4W-I;

3, reproductive toxicity

Hamster subcutaneous TDLo: 1925mg/kg ( Male rats 35 days ago to mate);

4 Mutagenicity

E. coli mutation experiment: 2000ppm;

Ecological data

This substance is slightly harmful to water.

Molecular structure data

1. Molar refractive index: 26.87

2. Molar volumem3/ mol87.4

3. isotonic ratio90.2K234.2

4. surface tension(dyne/cm)51.3

5. Dielectric constant:

6. Dipole moment10 -24cm3)

7. Polarizability:10.65

Compute chemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): -0.8

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 3


4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 41.5

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

AvoidContact air, avoid using Strong oxidizing agent, waterContact.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire, heat and water sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with corresponding varietiesand quantity of fire-fighting equipment. The storage area should be equipped with emergency spill treatment equipment and suitable containment materials.

Synthesis method



Used as stabilizer and polymerization regulator for acrylonitrile polymers; modifier for reactive fuels; sensitizer raw material for photosensitive coatings; polymerization regulator for epoxy resin coatings; environmental protection Catalyst for oxyamine resin; stabilizer for chlorine-containing polymers, etc.