trichloroacetyl chloride trichloroacetyl chloride
structural formula
| business number | 01km |
|---|---|
| molecular formula | c2cl4o |
| molecular weight | 181 |
| label |
none |
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.
