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4385-62-0

Basic Information
CAS No.: 4385-62-0
Name: 4-(2-Pyridyl)benzoic acid
Article Data: 26
Molecular Structure:
Molecular Structure of 4385-62-0 (4-(2-Pyridyl)benzoic acid)
Formula: C12H9NO2
Molecular Weight: 199.209
Synonyms: Benzoicacid, p-2-pyridyl- (7CI,8CI);4-(Pyridin-2-yl)benzoic acid;4-pyridin-2-ylbenzoic acid;
Density: 1.241 g/cm3
Melting Point: 236.0 to 240.0 °C
Boiling Point: 388.137 °C at 760 mmHg
Flash Point: 188.539 °C
Hazard Symbols: Xn
Risk Codes: 22
PSA: 50.19000
LogP: 2.44680
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  • 4-(2-Pyridyl)benzoic acid

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    4-(2-Pyridyl)benzoic acid

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  • 4-(Pyridin-2-yl)benzoic acid

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    4385-62-0

    4-(Pyridin-2-yl)benzoic acid

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Specification

The 4-(2-Pyridyl)benzoic acid, with the cas registry number 4385-62-0 and EINECS registry number 229-859-1, is also called 4-(Pyridin-2-yl)benzoic acid. It belongs to the product category of Pharmacetical. And the molecular formula of the chemical is C12H9NO2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.427; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.455; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 50.19 Å2; (12)Index of Refraction: 1.613; (13)Molar Refractivity: 55.866 cm3; (14)Molar Volume: 160.471 cm3; (15)Polarizability: 22.147×10-24cm3; (16)Surface Tension: 54.95 dyne/cm; (17)Density: 1.241 g/cm3; (18)Flash Point: 188.539 °C; (19)Enthalpy of Vaporization: 67.218 kJ/mol; (20)Boiling Point: 388.137 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1ccnc(c1)c2ccc(cc2)C(=O)O
(2)InChI: InChI=1/C12H9NO2/c14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,(H,14,15)
(3)InChIKey: AQIPNZHMXANQRC-UHFFFAOYAO