Structural formula
Business number | 01W0 |
---|---|
Molecular formula | C14H9ClO3 |
Molecular weight | 260.67 |
label |
2-(4-Chlorobenzoyl)benzoic acid, o-(p-chlorobenzoyl)benzoic acid, CBB acid, 2-(4-Chlorobenzoyl)benzoic acid, ClC6H4COC6H4CO2H |
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.