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| CAS No.: | 152628-00-7 |
|---|---|
| Name: | 7-METHYL-2-PROPYL-1H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID METHYL ESTER |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C13H16N2O2 |
| Molecular Weight: | 232.282 |
| Synonyms: | 2-Propyl-4-methyl-1H-benzimidazole-6-carboxylicacid methyl ester;4-Methyl-2-propyl-1H-benzimidazole-6-carboxylic acid methylester;Methyl 7-methyl-2-propyl-5-benzimidazolecarboxylate; |
| Density: | 1.17g/cm3 |
| Boiling Point: | 434.22 °C at 760 mmHg |
| Flash Point: | 216.408 °C |
| PSA: | 54.98000 |
| LogP: | 2.61040 |
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Specification
The Methyl 4-methyl-2-propyl-1H-benzimidazole-6-carboxylate with cas registry number of 152628-00-7, its systematic name is methyl 4-methyl-2-propyl-1H-benzimidazole-6-carboxylate. Its raw materials are Methanol-->Sulfuric acid -->Acetic acid glacial-->Nitric acid-->Triethylamine-->Nickel-->Hydrazine hydrate-->Butyryl chloride-->3-Methyl-4-nitrobenzoic acid.
Physical properties about this chemical are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 40; (6)ACD/BCF (pH 7.4): 124; (7)ACD/KOC (pH 5.5): 350; (8)ACD/KOC (pH 7.4): 1091; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 54.98 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 67.4 cm3; (15)Molar Volume: 198.587 cm3; (16)Polarizability: 26.719×10-24cm3; (17)Surface Tension: 48.376 dyne/cm; (18)Enthalpy of Vaporization: 69.03 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C(OC)c2cc1c(nc(n1)CCC)c(c2)C;
(2)InChI:InChI=1/C13H16N2O2/c1-4-5-11-14-10-7-9(13(16)17-3)6-8(2)12(10)15-11/h6-7H,4-5H2,1-3H3,(H,14,15);
(3)InChIKey:DEFDQXCQBZEOGY-UHFFFAOYAT;
(4)Std. InChI:InChI=1S/C13H16N2O2/c1-4-5-11-14-10-7-9(13(16)17-3)6-8(2)12(10)15-11/h6-7H,4-5H2,1-3H3,(H,14,15);
(5)Std. InChIKey:DEFDQXCQBZEOGY-UHFFFAOYSA-N.