2-phenyl-1,3-indandione structural formula

2-phenyl-1,3-indandione structural formula

Structural formula

Business number 01TD
Molecular formula C15H10O2
Molecular weight 222.24



Numbering system

CAS number:83-12-5

MDL number:MFCD00003782

EINECS number:201-454-4

RTECS number:NK6125000

BRN number:1911699

PubChem number:24898344

Physical property data

1. Character:It is white or milky white soft crystal; almost odorless and tasteless

2. Density (g/mL,25/4℃): Unsure

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

4. Melting point (ºC):148-151

5. Boiling point (ºC,Normal pressure):243.3

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flashpoint (ºC): Unsure

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 water) partition coefficient: Uncertain

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

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

19. Solubility:Very slightly soluble in water, slightly soluble in ethanol, ether, soluble in chloroform

Toxicological data

Acute toxicity:

Population size TDL0: 42500 ug/kg/17D-I; Population size LDL048mg/kg/17D-I; Human TDL022mg/kg/ 17D-I

Human LDL0: 1683mg/kg/31D-I;

Rat caliber LD50: 163 mg/kg; Rat abdominal cavity LD50190 mg/kg

Mouse caliber LD50: 175 mg/kg; Mouse subcutaneous LD50 : 140mg/kg;

Mouse VeinLD50130mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index:63.13

2. Molar volume (m3/mol):175.7

3. isotonic specific volume (90.2K):474.6

4. Surface Tension (dyne/cm):53.2

5. Polarizability10-24cm3):25.02

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.9

2. Number of hydrogen bond donors:0

3. Number of hydrogen bond acceptors:2

4. Number of rotatable chemical bonds:1

5. Number of tautomers:2

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

7. Number of heavy atoms: 17

8. Surface charge:0

9. Complexity:304

10. Isotopes Number of atoms:0

11. OK Number of atomic stereocenters:0

12. No Determine the number of atomic stereocenters:0

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

14. No Determine the number of stereocenters of chemical bonds:0

15. Total Number of price key units:1

Properties and stability

None yet

Storage method

Avoid light and store in an airtight container.

Synthesis method

None yet


It is an oral anticoagulant, its effect is similar to warfarin sodium, after use18—24Hours Function and maintain24—48hour. Used for thrombophlebitis, pulmonary embolism, coronary thrombosis, post-operative thrombosis, etc.