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| CAS No.: | 401567-00-8 |
|---|---|
| Name: | 1H-Benzimidazole-5-carbonitrile,2-chloro-(9CI) |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C8H4ClN3 |
| Molecular Weight: | 177.593 |
| Synonyms: | 1H-Benzimidazole-5-carbonitrile,2-chloro- (9CI);2-Chloro-1H-benzimidazole-5-carbonitrile;2-Chloro-5-cyanobenzimidazole; |
| Density: | 1.505 g/cm3 |
| Boiling Point: | 423.518 °C at 760 mmHg |
| Flash Point: | 209.936 °C |
| PSA: | 52.47000 |
| LogP: | 2.08798 |
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Specification
The 2-Chloro-1H-benzimidazole-5-carbonitrile is an organic compound with the formula C8H4ClN3. The IUPAC name of this chemical is 2-chloro-1H-benzimidazole-6-carbonitrile. With the CAS registry number 401567-00-8, it is also named as 1H-benzimidazole-5-carbonitrile, 2-chloro-. The product's category is Benzimidazole.
Physical properties about 2-Chloro-1H-benzimidazole-5-carbonitrile are: (1)ACD/LogP: 1.34; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 20; (5)ACD/BCF (pH 7.4): 6; (6)ACD/KOC (pH 5.5): 289; (7)ACD/KOC (pH 7.4): 87; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)Polar Surface Area: 52.47 Å2; (11)Index of Refraction: 1.696; (12)Molar Refractivity: 45.428 cm3; (13)Molar Volume: 118.004 cm3; (14)Polarizability: 18.009×10-24cm3; (15)Surface Tension: 79.147 dyne/cm; (16)Density: 1.505 g/cm3; (17)Flash Point: 209.936 °C; (18)Enthalpy of Vaporization: 67.786 kJ/mol; (19)Boiling Point: 423.518 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2cc1c(nc(Cl)n1)cc2
(2)InChI: InChI=1/C8H4ClN3/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3H,(H,11,12)
(3)InChIKey: WDWQXEUJKGYNPZ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H4ClN3/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3H,(H,11,12)
(5)Std. InChIKey: WDWQXEUJKGYNPZ-UHFFFAOYSA-N