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168618-44-8

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Basic Information
CAS No.: 168618-44-8
Name: 2'-METHYLBIPHENYL-3-CARBOXYLIC ACID
Article Data: 5
Molecular Structure:
Molecular Structure of 168618-44-8 (2'-METHYLBIPHENYL-3-CARBOXYLIC ACID)
Formula: C14H12O2
Molecular Weight: 212.24
Synonyms: 2'-Methylbiphenyl-3-carboxylicacid;
Density: 1.156g/cm3
Boiling Point: 381.7 °C at 760 mmHg
Flash Point: 175.5 °C
Hazard Symbols: IrritantXi
Risk Codes: 22
PSA: 37.30000
LogP: 3.36020
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Specification

The [1,1'-Biphenyl]-3-carboxylicacid, 2'-methyl-, with CAS registry number 168618-44-8, belongs to the following product category: Pharmacetical. It has the systematic name of 2'-methylbiphenyl-3-carboxylic acid. Besides this, it is also called 3-(2-Tolyl)benzoic acid. And the chemical formula of this chemical is C14H12O2.

Physical properties of [1,1'-Biphenyl]-3-carboxylicacid, 2'-methyl-: (1)ACD/LogP: 4.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 44.37; (6)ACD/BCF (pH 7.4): 1.34; (7)ACD/KOC (pH 5.5): 211.86; (8)ACD/KOC (pH 7.4): 6.4; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 62.59 cm3; (15)Molar Volume: 183.5 cm3; (16)Polarizability: 24.81×10-24cm3; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.156 g/cm3; (19)Flash Point: 175.5 °C; (20)Enthalpy of Vaporization: 66.46 kJ/mol; (21)Boiling Point: 381.7 °C at 760 mmHg; (22)Vapour Pressure: 1.66E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(ccc1)c2ccccc2C
(2)InChI: InChI=1/C14H12O2/c1-10-5-2-3-8-13(10)11-6-4-7-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)
(3)InChIKey: IAZJDWZUCUHVPQ-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C14H12O2/c1-10-5-2-3-8-13(10)11-6-4-7-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)
(5)Std. InChIKey: IAZJDWZUCUHVPQ-UHFFFAOYSA-N