2-(4-chlorobenzoyl)benzoic acid 2-(p-chlorobenzoyl)benzoic 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:85-56-3

mdl number:mfcd00002474

einecs number:201-615-9

rtecs number:none

brn number:649894

pubchem number:24852765

physical property data

1. properties: crystal

2. density (g/ml, 25/4℃): undetermined

3. relative vapor density (g/ml, air = 1): undetermined

4. melting point (ºc): 150-151

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc, 5.2kpa): 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, 25ºc): undetermined

12. saturated vapor pressure (kpa, 60ºc): 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: soluble in benzene, ether and ethanol.

toxicological data

none yet

ecological data

none yet

molecular structure data

1. molar refractive index: 67.87

2. molar volume (cm³/mol): 192.0

3. isotonic specific volume (90.2k): 524.9

4. surface tension (dyne/cm): 55.8

5. polarizability (10^-24cm³): 26.90

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 3

5. number of tautomers: none

6. topological molecule polar surface area 54.4

7. number of heavy atoms: 18

8. surface charge: 0

9. complexity: 321

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: 0

14. uncertaintynumber of bonded stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

this product should be sealed and stored in a cool, dry place.

synthesis method

obtained from phthalic anhydride through freund-g reaction: add chlorobenzene and anhydrous aluminum trichloride to the reaction pot, and slowly add phthalic anhydride. after the addition is completed, keep it at 75-80°c for 2.5 hours, cool it, put the reaction solution into hydrochloric acid ice water to decompose, and let it stand for layering. the chlorobenzene layer was extracted three times with 5% sodium hydroxide solution, the extracts were combined, adjusted to ph 2-3 with hydrochloric acid, filtered, and dried to obtain cbb.

purpose

intermediates for medicines and dyes, used in the production of chlorthalidone, 2-chloroanthraquinone, etc.