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| CAS No.: | 85-57-4 |
|---|---|
| Name: | 2-(4-Hydroxybenzoyl)benzoic acid |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C14H10O4 |
| Molecular Weight: | 242.231 |
| Synonyms: | Benzoicacid, o-(p-hydroxybenzoyl)- (6CI,7CI,8CI);2-(4'-Hydroxybenzoyl)benzoic acid;4'-Hydroxy-2-benzoylbenzoic acid;Phthalein acid;o-(p-Hydroxybenzoyl)benzoic acid; |
| EINECS: | 201-616-4 |
| Density: | 1.356 g/cm3 |
| Melting Point: | 140 °C |
| Boiling Point: | 512.6 °C at 760 mmHg |
| Flash Point: | 277.9 °C |
| Appearance: | COA |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 74.60000 |
| LogP: | 2.32140 |
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Specification
The CAS registry number of Benzoic acid,2-(4-hydroxybenzoyl)- is 85-57-4. With the EINECS registry number 201-616-4, its IUPAC name is 2-(4-hydroxybenzoyl)benzoic acid. In addition, the molecular formula is C14H10O4 and the molecular weight is 242.23. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): -1.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.95; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 64.85 cm3; (15)Molar Volume: 178.5 cm3; (16)Polarizability: 25.71 ×10-24cm3; (17)Surface Tension: 63.5 dyne/cm; (18)Density: 1.356 g/cm3; (19)Flash Point: 277.9 °C; (20)Enthalpy of Vaporization: 82.53 kJ/mol; (21)Boiling Point: 512.6 °C at 760 mmHg; (22)Vapour Pressure: 2.48E-11 mmHg at 25°C.
Uses of Benzoic acid,2-(4-hydroxybenzoyl)-: it can react with ethanol to get 2-(4-hydroxy-benzoyl)-benzoic acid ethyl ester. This reaction will need reagent conc. H2SO4. The yield is about 49% by heating.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(O)cc1)c2ccccc2C(=O)O
(2)Std. InChI: InChI=1S/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18)
(3)Std. InChIKey: YGTUPRIZNBMOFV-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02591, |