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| CAS No.: | 725-05-3 |
|---|---|
| Name: | 4'-METHOXY-BIPHENYL-3-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C14H12O3 |
| Molecular Weight: | 228.247 |
| Synonyms: | 3-Biphenylcarboxylicacid, 4'-methoxy- (7CI,8CI);3-(4-Methoxyphenyl)benzoic acid;4'-methoxybiphenyl-3-carboxylic acid;[1,1'-Biphenyl]-3-carboxylic acid, 4'-methoxy-;4'-Methoxybiphenyl-3-carboxylic acid; |
| Density: | 1.193 g/cm3 |
| Melting Point: | 202-203 °C(Solv: acetic acid (64-19-7)) |
| Boiling Point: | 424.6 °C at 760 mmHg |
| Flash Point: | 164.9 °C |
| Hazard Symbols: | Xi |
| PSA: | 46.53000 |
| LogP: | 3.06040 |
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Specification
The [1,1'-Biphenyl]-3-carboxylicacid, 4'-methoxy-, with the CAS registry number 725-05-3, has the systematic name of 4'-methoxybiphenyl-3-carboxylic acid. It belongs to the product category of Pharmacetical. And the molecular formula of the chemical is C14H12O3.
The characteristics of [1,1'-Biphenyl]-3-carboxylicacid, 4'-methoxy- are as followings: (1)ACD/LogP: 3.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 15.31; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 100.74; (8)ACD/KOC (pH 7.4): 2.94; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 64.45 cm3; (15)Molar Volume: 191.2 cm3; (16)Polarizability: 25.55×10-24cm3; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.193 g/cm3; (19)Flash Point: 164.9 °C; (20)Enthalpy of Vaporization: 71.6 kJ/mol; (21)Boiling Point: 424.6 °C at 760 mmHg; (22)Vapour Pressure: 5.74E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c2cc(c1ccc(OC)cc1)ccc2
(2)InChI: InChI=1/C14H12O3/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)
(3)InChIKey: VWDMBLJBLIUXFS-UHFFFAOYAE