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.