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| CAS No.: | 887572-60-3 |
|---|---|
| Name: | 5-METHOXY-1H-BENZOIMIDAZOLE-2-CARBOXYLICACID |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C9H8N2O3 |
| Molecular Weight: | 192.1714 |
| Synonyms: | 1H-Benzimidazole-2-carboxylicacid, 5-methoxy- (9CI);5-Methoxy-1H-benzimidazole-2-carboxylic acid; |
| Density: | 1.46 g/cm3 |
| Melting Point: | 152-154℃ (ethanol ) |
| Boiling Point: | 468.8 °C at 760 mmHg |
| Flash Point: | 237.322 °C |
| PSA: | 75.21000 |
| LogP: | 1.26970 |
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Specification
The 1H-Benzimidazole-2-carboxylicacid, 6-methoxy-, with the CAS registry number 887572-60-3, is also known as 5-Methoxy-1H-benzo[d]imidazole-2-carboxylic acid. It belongs to the product categories of Benzoimidazole; Building Blocks. This chemical's molecular formula is C9H8N2O3 and molecular weight is 192.1714. What's more, both its IUPAC name and systematic name are the same which is called 6-Methoxy-1H-benzimidazole-2-carboxylic acid.
Physical properties about 1H-Benzimidazole-2-carboxylicacid, 6-methoxy- are: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 75.21 Å2; (11)Index of Refraction: 1.689; (12)Molar Refractivity: 50.228 cm3; (13)Molar Volume: 131.627 cm3; (14)Surface Tension: 72.175 dyne/cm; (15)Density: 1.46 g/cm3; (16)Flash Point: 237.322 °C; (17)Enthalpy of Vaporization: 77.018 kJ/mol; (18)Boiling Point: 468.8 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)c1nc2cc(ccc2n1)OC
(2) InChI: InChI=1/C9H8N2O3/c1-14-5-2-3-6-7(4-5)11-8(10-6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
(3) InChIKey: GYPYWLKJBRSMIM-UHFFFAOYAM