PHENYL ETHYL BENZOIC ACID
2-Bibenzylcarboxylic acid
CAS: 4890-85-1
Molecular Formula: C15H14O2
PHENYL ETHYL BENZOIC ACID - Names and Identifiers
| Name | 2-Bibenzylcarboxylic acid |
| Synonyms | AKOS BC-0835 LABOTEST-BB LT00159422 2-PHENETHYLBENZOIC ACID o-phenethylbenzoic acid 2-(2-phenylethyl)benzoate 2-Dibenzylcarboxylic acid 2-Phenylethylbenzoic Acid 2-BIBENZYLCARBOXYLIC ACID PHENYL ETHYL BENZOIC ACID 2-Bibenzylcarboxylic acid 2-(2-phenylethyl)benzoic acid 2-(2-PHENYL ETHYL) BENZOIC ACID 2-Bibenzylcarboxylic acid2-Phenethylbenzoic acid 6-methyl-1-(2-methylphenyl)-1-cyclohexa-2,4-dienecarboxylic acid |
| CAS | 4890-85-1 |
| EINECS | 225-511-8 |
| InChI | InChI=1/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)/p-1 |
PHENYL ETHYL BENZOIC ACID - Physico-chemical Properties
| Molecular Formula | C15H14O2 |
| Molar Mass | 226.27 |
| Density | 1.0891 (rough estimate) |
| Melting Point | 127-132 °C |
| Boling Point | 259 °C |
| Flash Point | 168.8°C |
| Vapor Presure | 9.26E-06mmHg at 25°C |
| pKa | 4.08±0.36(Predicted) |
| Storage Condition | 2-8°C |
| Refractive Index | 1.6530 (estimate) |
| Physical and Chemical Properties | Solid. Melting point 130-132 °c, boiling point 259 °c. |
PHENYL ETHYL BENZOIC ACID - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S37/39 - Wear suitable gloves and eye/face protection S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. |
| HS Code | 29163990 |
PHENYL ETHYL BENZOIC ACID - Reference Information
| Uses | 2-phenylethylbenzoic acid can be used as an intermediate in pharmaceutical synthesis, such as as a neurodrug amitriptyline intermediate compound, amitriptyline (also known as amitriptyline, ilaval, amicycloheptane, etc.), is an important clinical drug, it can be used to treat anxiety or mobility depression, panic disorder, emotional tension, mental disorders or gastrointestinal neurosis and other mental diseases. The intermediate of amitriptyline in medicine. |
| preparation | the preparation of 2-phenylethylbenzoic acid is as follows: to an appropriate amount of two-component organic solvent at room temperature (volume ratio of 1:3 1, A mixture of 4-dioxane and acetonitrile) is added with 100mmol of the compound of the above formula (I), 100mmol of the compound of the above formula (II), 8mmol of catalyst bis (cyanomethyl) palladium dichloride, 10mmol of nitrogen polydentate ligand, 180mmol of oxidant bis (trifluoroacetic acid) iodobenzene and 200mmol of organic base dimethylaminopyridine, the temperature is increased to 70°C, and the reaction is stirred at this temperature for 24 hours. After the reaction is over, filter while hot, cool the filtrate naturally to room temperature, adjust the pH value to neutral, and then wash it with sufficient saturated sodium carbonate aqueous solution for 2-4 times, combine the organic phases, and cool down to 2-6°C. The solid is precipitated, filtered and fully washed with anhydrous ethanol, and dried in vacuum to obtain a white crystalline compound of the above formula (III) 2-phenylethylbenzoic acid with a yield of 97.2%,HPLC analysis showed that its purity was 98.7%. |
| production method | is obtained from phthalic anhydride through condensation, hydrolysis, hydrogenation, and acid neutralization. (1) Condensation of phthalic anhydride and phenylacetic acid to obtain benzylidene phthalide anhydride. (2) Hydrolysis, hydrogenation, acid neutralization benzylidene phthalide anhydride is hydrolyzed into sodium o-benzoacetyl benzoate, and then hydrogenated to obtain o-β-phenylethyl benzoate sodium, neutralized with hydrochloric acid, and refined with ethanol to obtain o-β-phenylethyl benzoic acid. |
Last Update：2024-04-10 22:29:15
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