1,2,3-Trichloropropene (cis-trans isomer mixture)

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:96-19-5

MDL number:None

EINECS number:None

RTECS number:UD2450000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 1.414

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 142

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.5030

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC ): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

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

19. Solubility: Insoluble in water. Soluble in ethanol and chloroform.

Toxicological data

1. Skin/eye irritation

Open irritation test: rabbit, skin contact: 10mg/24H, severity of reaction: severe.

Standard Draize test: Rabbit, eye contact: 50 mg, severity of reaction: moderate.

2. Acute toxicity: Rat oral LD50: 616mg/kg; Rat inhalation LCLo: 500ppm/4H; Rabbit skin contact LD50: 640μL/kg;

3 , Other multi-dose toxicity: rats inhaled TCLo: 36ppm/6H/4W-C;

4. Mutagenicity

Mutation of microorganism Salmonella typhimurium: 1μmol/plate;

DNA inhibition of human HeLa cells: 1700μmol/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 30.39

2. Molar volume (cm³/mol): 105.6

3. Isotonic specific volume (90.2K ): 250.2

4. Surface tension (dyne/cm): 31.4

5. Polarizability (10-24cm3): 12.04

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4.  Number of rotatable chemical bonds: 1

5, Number of tautomers:

6, Topological molecular polar surface area (TPSA): 0

7 , Number of heavy atoms: 6

8, Surface charge: 0

9, Complexity: 57.1

10, Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 1

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14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Toxic, irritating to human lungs and stomach. Because the product contains a small amount of chloroacetone, it has tear-inducing properties. Protective equipment should be worn during operation and should be replaced immediately if it is attached to clothing.
　

Storage method

For personal use, it is transported by pipeline; for export, it can be packed in iron drums.

Synthesis method

The preparation method is to add tetrachloropropane and ethanol into the reaction kettle, stir and heat to reflux, add potassium hydroxide in batches within 1 hour, complete the addition and reflux for 2 hours, cool, filter, and wash the filtrate twice with water. The water layer is extracted with dichloroethane, combined with the oil layer, desolvated, and distilled under reduced pressure. The 74-91°C/13.3 kPa fraction is collected as the finished product.

Purpose

Used as an intermediate for the herbicide oatmein.

It is mainly used as an intermediate for the pesticides and herbicides Ovenamidine and Odontamine No. 1, and is also a raw material for manufacturing special plastics.

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