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79851-06-2

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Basic Information
CAS No.: 79851-06-2
Name: 4-(BENZOIMIDAZOLE-1-YL)-BUTYLAMINE
Article Data: 7
Molecular Structure:
Molecular Structure of 79851-06-2 (4-(BENZOIMIDAZOLE-1-YL)-BUTYLAMINE)
Formula: C11H15N3
Molecular Weight: 189.26
Synonyms: 4-(1H-Benzimidazol-1-yl)butylamine;
Density: 1.14 g/cm3
Melting Point: 191-193 °C(Solv: ethanol (64-17-5))
Boiling Point: 352.6 °C at 760 mmHg
Flash Point: 167 °C
Hazard Symbols: IrritantXi
PSA: 43.84000
LogP: 2.47550
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Specification

The 1H-Benzimidazole-1-butanamine, with CAS registry number 79851-06-2, belongs to the following product category: Benzimidazole. It has the systematic name of 4-(1H-benzimidazol-1-yl)butan-1-amine. Besides this, it is also called 4-(Benzoimidazole-1-yl)-butylamine. And the chemical formula of this chemical is C11H15N3.

Physical properties of 1H-Benzimidazole-1-butanamine: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.03; (4)ACD/LogD (pH 7.4): -1.36; (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: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 21.06 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 57.06 cm3; (15)Molar Volume: 164.9 cm3; (16)Polarizability: 22.62×10-24cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 167 °C; (20)Enthalpy of Vaporization: 59.74 kJ/mol; (21)Boiling Point: 352.6 °C at 760 mmHg; (22)Vapour Pressure: 3.81E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n2c1ccccc1n(c2)CCCCN
(2)InChI: InChI=1/C11H15N3/c12-7-3-4-8-14-9-13-10-5-1-2-6-11(10)14/h1-2,5-6,9H,3-4,7-8,12H2
(3)InChIKey: BQUQDSMLBPJKLL-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C11H15N3/c12-7-3-4-8-14-9-13-10-5-1-2-6-11(10)14/h1-2,5-6,9H,3-4,7-8,12H2
(5)Std. InChIKey: BQUQDSMLBPJKLL-UHFFFAOYSA-N