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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