2,3-Dichlorobenzoic acid

Structural formula

Business number	013P
Molecular formula	C7H4Cl2O2
Molecular weight	191.01
label	Cl2C6H3CO2H

• 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:50-45-3

MDL number:MFCD00002413

EINECS number:200-039-5

RTECS number:DG6475000

BRN number:1946217

PubChem number:24853491

Physical property data

1. Character: white crystal

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 168.3 °C (lit.)

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

6. Boiling point (ºC, 5.2 kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa, 60 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) partition coefficient : Undetermined

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

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

19. Solubility: Slightly soluble in water

Toxicological data

1. Acute toxicity: mouse subcutaneous LD50: 900mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 42.97

2. Molar volume (cm³/mol): 125.8

3. Isotonic specific volume (90.2K ): 341.1

4. Surface tension (dyne/cm): 53.9

5. Polarizability (10-24cm3): 17.03

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.7

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:

6. Topological molecular polar surface area (TPSA): 37.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 161

10. Number of isotope atoms: 0

11. The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13.��The number of definite chemical bond stereocenters: 0

14. The number of uncertain chemical bond stereocenters: 0

15. The number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a dry place away from light.

Synthesis method

Use 2,3-dichloroaniline through diazotization and Malvais reaction to obtain 2,3-dichlorobenzaldehyde, and then oxidize it with potassium permanganate to obtain 2,3-dichlorobenzoic acid. Total yield 45%

Purpose

2,3-Dichlorobenzoic acid is an important intermediate in the synthesis of the specific anti-epileptic drug lamotrigine and other drugs for the treatment of central nervous disorders

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