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.