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1H-Benzimidazole-2-carboxylicacid, 6-methyl-, methyl ester (87836-37-1)

Identification
Name:1H-Benzimidazole-2-carboxylicacid, 6-methyl-, methyl ester
Synonyms:1H-Benzimidazole-2-carboxylicacid, 5-methyl-, methyl ester (9CI)
CAS:87836-37-1
Molecular Formula: C10H10 N2 O2
Molecular Weight: 190.20
InChI: InChI=1/C10H10N2O2/c1-6-3-4-7-8(5-6)12-9(11-7)10(13)14-2/h3-5H,1-2H3,(H,11,12)
Molecular Structure: (C10H10N2O2) 1H-Benzimidazole-2-carboxylicacid, 5-methyl-, methyl ester (9CI)
Properties
Density:1.274 g/cm3
Refractive index:1.631
Specification:

The 6-Methyl-1H-benzoimidazole-2-carboxylic acid methyl ester, with the cas registry number 87836-37-1, has the systematic name of 1H-benzimidazole-2-carboxylic acid, 6-methyl-, methyl ester. It belongs to the category of Benzimidazole. And the molecular formula of the chemical is C10H10N2O2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.09; (4)ACD/LogD (pH 7.4): 2.1; (5)ACD/BCF (pH 5.5): 22.55; (6)ACD/BCF (pH 7.4): 23.3; (7)ACD/KOC (pH 5.5): 320.72; (8)ACD/KOC (pH 7.4): 331.3; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.98 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 53.21 cm3; (15)Molar Volume: 149.2 cm3; (16)Polarizability: 21.09×10-24cm3; (17)Surface Tension: 55.4 dyne/cm; (18)Density: 1.274 g/cm3; (19)Flash Point: 170 °C; (20)Enthalpy of Vaporization: 60.28 kJ/mol; (21)Boiling Point: 357.4 °C at 760 mmHg; (22)Vapour Pressure: 2.73E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1ccc2c(c1)[nH]c(n2)C(=O)OC
(2)InChI: InChI=1/C10H10N2O2/c1-6-3-4-7-8(5-6)12-9(11-7)10(13)14-2/h3-5H,1-2H3,(H,11,12)
(3)InChIKey: ZJPXKSQYIZRJIJ-UHFFFAOYAT

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