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CAS No.: | 55179-78-7 |
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Name: | 1H-Benzimidazole-1-carbonitrile,2-amino-(9CI) |
Molecular Structure: | |
Formula: | C8H6N4 |
Molecular Weight: | 158.162 |
Synonyms: | 2-Amino-1-benzimidazolecarbonitrile;2-Amino-1H-benzimidazole-1-carbonitrile; |
Density: | 1.39 g/cm3 |
Boiling Point: | 385.8 °C at 760 mmHg |
Flash Point: | 187.1 °C |
PSA: | 68.36000 |
LogP: | 0.87778 |
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The 1H-Benzimidazole-1-carbonitrile,2-amino-, with the CAS registry number 55179-78-7, is also known as 2-Amino-1-benzimidazolecarbonitrile. It belongs to the product category of Benzimidazole. This chemical's molecular formula is C8H6N4 and molecular weight is 158.16. What's more, its systematic name is 2-amino-1H-benzimidazole-1-carbonitrile.
Physical properties of 1H-Benzimidazole-1-carbonitrile,2-amino- are: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 1.01; (5)ACD/BCF (pH 5.5): 1.65; (6)ACD/BCF (pH 7.4): 3.45; (7)ACD/KOC (pH 5.5): 40.29; (8)ACD/KOC (pH 7.4): 84.2; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 44.85 Å2; (13)Index of Refraction: 1.728; (14)Molar Refractivity: 45.15 cm3; (15)Molar Volume: 113.3 cm3; (16)Polarizability: 17.89×10-24cm3; (17)Surface Tension: 65 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 187.1 °C; (20)Enthalpy of Vaporization: 63.46 kJ/mol; (21)Boiling Point: 385.8 °C at 760 mmHg; (22)Vapour Pressure: 3.71E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cn1c2ccccc2nc1N
(2)InChI: InChI=1S/C8H6N4/c9-5-12-7-4-2-1-3-6(7)11-8(12)10/h1-4H,(H2,10,11)
(3)InChIKey: YULINQSNBMAOLL-UHFFFAOYSA-N