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| CAS No.: | 180569-27-1 |
|---|---|
| Name: | 6-CHLOROBENZIMIDAZOLE-4-CARBOXYLIC ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C8H5ClN2O2 |
| Molecular Weight: | 196.593 |
| Synonyms: | 1H-Benzimidazole-4-carboxylicacid, 6-chloro- (9CI);6-Chloro-1H-benzimidazole-4-carboxylic acid;6-Chloro-4-benzimidazolecarboxylic acid;6-Chlorobenzimidazole-4-carboxylic acid; |
| Density: | 1.644 g/cm3 |
| Boiling Point: | 552.2 °C at 760 mmHg |
| Flash Point: | 287.8 °C |
| PSA: | 65.98000 |
| LogP: | 1.91450 |
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- Total:24 Page 1 of 1 1
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Specification
The 1H-Benzimidazole-7-carboxylicacid, 5-chloro-, with the CAS registry number 180569-27-1, is also known as 6-Chloro-4-benzimidazolecarboxylic acid. It belongs to the product categories of Benzimidazole; Pharmacetical. This chemical's molecular formula is C8H5ClN2O2 and molecular weight is 196.59. What's more, its systematic name is 6-chloro-1H-benzimidazole-4-carboxylic acid.
Physical properties of 1H-Benzimidazole-7-carboxylicacid, 5-chloro- are: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.46; (4)ACD/LogD (pH 7.4): -1.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.744; (14)Molar Refractivity: 48.44 cm3; (15)Molar Volume: 119.5 cm3; (16)Polarizability: 19.2×10-24cm3; (17)Surface Tension: 84.7 dyne/cm; (18)Density: 1.644 g/cm3; (19)Flash Point: 287.8 °C; (20)Enthalpy of Vaporization: 87.63 kJ/mol; (21)Boiling Point: 552.2 °C at 760 mmHg; (22)Vapour Pressure: 4.97E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2cc(Cl)cc1c2ncn1
(2)InChI: InChI=1S/C8H5ClN2O2/c9-4-1-5(8(12)13)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)(H,12,13)
(3)InChIKey: PLUIBRICHWAFJL-UHFFFAOYSA-N