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| CAS No.: | 620-86-0 |
|---|---|
| Name: | DIPHENYLMETHANE-4-CARBOXYLIC ACID |
| Article Data: | 45 |
| Molecular Structure: | |
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| Formula: | C14H12O2 |
| Molecular Weight: | 212.248 |
| Synonyms: | p-Toluicacid, a-phenyl- (6CI,7CI,8CI);4-(Phenylmethyl)benzoic acid;4-Benzylbenzoic acid;Diphenylmethane-4-carboxylic acid;NSC 172304;p-Benzylbenzoic acid;a-Phenyl-p-toluic acid; |
| Density: | 1.17 g/cm3 |
| Melting Point: | 162-164 °C |
| Boiling Point: | 372.4 °C at 760 mmHg |
| Flash Point: | 172.1 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 37.30000 |
| LogP: | 2.97560 |
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Specification
The Benzoic acid,4-(phenylmethyl)-, with the CAS registry number 620-86-0, is also known as 4-(Phenylmethyl)benzoic acid. This chemical's molecular formula is C14H12O2 and molecular weight is 212.24. What's more, its systematic name is 4-Benzylbenzoic acid and it belongs to the product category of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts.
Physical properties of Benzoic acid,4-(phenylmethyl)- are: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 1.06; (5)ACD/BCF (pH 5.5): 31.73; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 186.07; (8)ACD/KOC (pH 7.4): 4.65; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 62.49 cm3; (15)Molar Volume: 181.3 cm3; (16)Polarizability: 24.77×10-24 cm3; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 172.1 °C; (20)Enthalpy of Vaporization: 65.36 kJ/mol; (21)Boiling Point: 372.4 °C at 760 mmHg; (22)Vapour Pressure: 3.32E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-benzoyl-benzoic acid at the temperature of 110 °C. This reaction will need reagents 90 percent hydrazine hydrate, KOH and solvent bis-(2-hydroxy-ethyl) ether with the reaction time of 2 hours.
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Uses of Benzoic acid,4-(phenylmethyl)-: it can be used to produce 4-benzyl-benzyl alcohol by heating. It will need reagent LAH and solvent diethyl ether with the reaction time of 1 hour. The yield is about 47%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CC2=CC=C(C=C2)C(=O)O
(2)InChI: InChI=1S/C14H12O2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
(3)InChIKey: FPHVRPCVNPHPBH-UHFFFAOYSA-N