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53484-20-1

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Basic Information
CAS No.: 53484-20-1
Name: METHYL 1-METHYL-1H-BENZIMIDAZOLE-6-CARBOXYLATE
Molecular Structure:
Molecular Structure of 53484-20-1 (METHYL 1-METHYL-1H-BENZIMIDAZOLE-6-CARBOXYLATE)
Formula: C11H12N2O2
Molecular Weight: 204.228
Synonyms: 3-methyl-3H-azirine-2-carboxylic acid ethyl ester;2H-Azirine-3-carboxylic acid,2-methyl-,ethyl ester;3-methyl-3H-benzoimidazole-5-carboxylic acid ethyl ester;
Density: 1.19 g/cm3
Boiling Point: 345.9 °C at 760 mmHg
Flash Point: 163 °C
PSA: 44.12000
LogP: 1.75000
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Specification

The 1H-Benzimidazole-6-carboxylicacid, 1-methyl-, ethyl ester, with CAS registry number 53484-20-1, has the systematic name of Ethyl 1-methyl-1H-benzimidazole-6-carboxylate. Besides this, it is also called Methyl 1-methyl-1h-benzimidazole-6-carboxylate. And the chemical formula of this chemical is C11H12N2O2.

Physical properties of 1H-Benzimidazole-6-carboxylicacid, 1-methyl-, ethyl ester: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 16.41; (6)ACD/BCF (pH 7.4): 17.88; (7)ACD/KOC (pH 5.5): 251.61; (8)ACD/KOC (pH 7.4): 274.06; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 57.02 cm3; (15)Molar Volume: 170.1 cm3; (16)Polarizability: 22.6×10-24cm3; (17)Surface Tension: 41.9 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 163 °C; (20)Enthalpy of Vaporization: 59 kJ/mol; (21)Boiling Point: 345.9 °C at 760 mmHg; (22)Vapour Pressure: 5.97E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1ccc2c(c1)n(cn2)C
(2)InChI: InChI=1/C11H12N2O2/c1-3-15-11(14)8-4-5-9-10(6-8)13(2)7-12-9/h4-7H,3H2,1-2H3
(3)InChIKey: VFLFIRHABKXTJR-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C11H12N2O2/c1-3-15-11(14)8-4-5-9-10(6-8)13(2)7-12-9/h4-7H,3H2,1-2H3
(5)Std. InChIKey: VFLFIRHABKXTJR-UHFFFAOYSA-N