2,2-Dichloropropionic acid 2,2-Dichloropropionic acid

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:75-99-0

MDL number:MFCD00004178

EINECS number:200-923-0

RTECS number:UF0690000

BRN number:1750149

PubChem number:24855182

Physical property data

1. Properties: colorless or light yellow liquid

2. Density (g/mL, 25/4℃): 1.4014

3. Relative density (20℃, 4℃): 1.389¹²

4. Melting point (ºC): 35.3℃

5. Boiling point (ºC): 187.5℃

6. Boiling point (ºC, 5.2kPa): 98-99℃ (2.67kPa), 90-92℃ (1.87kPa)

7. Refractive index: 1.4551

8 .        Flash point (ºC): Uncertain

9.      Specific rotation (º): Uncertain

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

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11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil and water Log value of (octanol/water) partition coefficient: Uncertain

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

18. Explosion lower limit (%, V /V): Uncertain

19. Solubility: Soluble in water, alcohol, alkali solution and ether. Water solubility 50.2 g/100 mL.

Toxicological data

1. Acute toxicity

Rat skin LD50:>5mg/kg

2. Teratogenicity

Microorganisms: 500ppm

Ecological data

None

Molecular structure data

1. Molar refractive index: 27.17

2. Molar volume (cm³/mol): 95.4

3. Isotonic specific volume (90.2K ): 245.2

4. Surface tension (dyne/cm): 43.5

5. Polarizability (10^-24cm³): 10.77

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecular polarity.�Area 37.3

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 88.9

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. 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 should be sealed and stored in a cool place.

Synthesis method

1. Obtained from chlorination of propionic acid.
2. Propylonitrile is produced by catalytic hydrogenation of acrylonitrile, followed by chlorination and hydrolysis.

Purpose

Used as pharmaceutical and pesticide intermediates. The herbicide can be prepared from 2,2-dichloropropionic acid and 2,4,5-trichlorophenoxyethanol.
This product is used as a herbicide, i.e. Cao Cao Ku, also known as Darapon.