trichloroacetyl chloride trichloroacetyl chloride

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:76-02-8

mdl number:mfcd00000792

einecs number:200-926-7

rtecs number:ao7140000

brn number:774120

pubchem number:24889444

physical property data

1. properties: colorless liquid with pungent odor

2. density (g/ml, 25/4℃): 1.541-1.543 (20)

3. relative density (20℃, 4℃): 1.6202

4. melting point (ºc): -57°c

5. boiling point (ºc, normal pressure): 118℃

6. refractive index at room temperature (n²⁰): 1.4697

7. refractive index: 1.469-1.471

8. flash point ( ºc): 100°c

9. solubility parameter (j·cm^-3)^0.5: 18.502

10 . van der waals area (cm²·mol^-1): 8.860×10⁹

11. waals volume (cm³·mol^-1): 63.370

12. liquid phase standard hot melt (j·mol^-1·k^-1): 168.8

13. heat of combustion (kj/mol): uncertain

14. critical temperature (ºc) : uncertain

15. critical pressure (kpa): uncertain

16. log value of oil-water (octanol/water) partition coefficient: uncertain

17. explosion upper limit (%, v/v): uncertain

18. explosion lower limit (%, v/v): uncertain

19. solubility: with water violent reaction

toxicological data

1. acute toxicity

rat caliber ld50: 600mg/kg

rat inhalation lc50: 475 mg/m3/4h

mouse inhalation lc50: 445mg/m3

ecological data

none

molecular structure data

1. molar refractive index: 30.70

2. molar volume (cm³/mol): 104.2

3. isotonic specific volume (90.2k ): 265.6

4. surface tension (dyne/cm): 42.1

5. polarizability (10^-24cm³)：12.17

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: 1

4. number of rotatable chemical bonds: 0

5. number of tautomers:

6. topological molecular polar surface area (tps)a): 17.1

7. number of heavy atoms: 7

8. surface charge: 0

9. complexity: 82.2

10. the number of isotope atoms: 0

11. the number of determined atomic stereocenters: 0

12. the number of uncertain atomic stereocenters: 0

13. determined number of stereocenters of chemical bonds: 0

14. uncertain number of stereocenters of chemical bonds: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

this product is sealed and stored in a cool and dry place.

synthesis method

none

purpose

it is widely used as an important intermediate in the synthesis of broad-spectrum, highly efficient insecticides and acaricides chlorpyrifos, chlorpyrifos-methyl and herbicides.