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.
