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174533-98-3

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Basic Information
CAS No.: 174533-98-3
Name: 2-(4-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID
Article Data: 4
Molecular Structure:
Molecular Structure of 174533-98-3 (2-(4-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID)
Formula: C14H10N2O3
Molecular Weight: 254.245
Synonyms: 1H-Benzimidazole-5-carboxylicacid, 2-(4-hydroxyphenyl)- (9CI);2-(4-hydroxyphenyl)-1H-benzimidazole-5-carboxylic acid;1H-benzimidazole-6-carboxylic acid, 2-(4-hydroxyphenyl)-;2-(4-Hydroxy-phenyl)-1H-benzoimidazole-5-carboxylic acid;
Density: 1.484 g/cm3
Boiling Point: 595.545 °C at 760 mmHg
Flash Point: 313.974 °C
PSA: 86.21000
LogP: 2.63370
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  • 1H-Benzimidazole-6-carboxylicacid, 2-(4-hydroxyphenyl)-

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    1H-Benzimidazole-6-carboxylicacid, 2-(4-hydroxyphenyl)-

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  • 2-(4-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID

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    2-(4-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID

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Specification

The 1H-Benzimidazole-6-carboxylicacid, 2-(4-hydroxyphenyl)-, with the CAS registry number 174533-98-3, has the systematic name of 2-(4-hydroxyphenyl)-1H-benzimidazole-5-carboxylic acid. And the molecular formula of the chemical is C14H10N2O3.

The characteristics of 1H-Benzimidazole-6-carboxylicacid, 2-(4-hydroxyphenyl)- are as followings: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 6; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 86.21 Å2; (12)Index of Refraction: 1.753; (13)Molar Refractivity: 70.023 cm3; (14)Molar Volume: 171.339 cm3; (15)Polarizability: 27.759×10-24cm3; (16)Surface Tension: 81.847 dyne/cm; (17)Density: 1.484 g/cm3; (18)Flash Point: 313.974 °C; (19)Enthalpy of Vaporization: 93.328 kJ/mol; (20)Boiling Point: 595.545 °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: OC(=O)c1ccc2nc(nc2c1)c3ccc(O)cc3
(2)InChI: InChI=1/C14H10N2O3/c17-10-4-1-8(2-5-10)13-15-11-6-3-9(14(18)19)7-12(11)16-13/h1-7,17H,(H,15,16)(H,18,19)
(3)InChIKey: BJNKGDUQIIAXNR-UHFFFAOYAC