1H-Benzimidazole-1,2-diamine(9CI)

The 1H-Benzimidazole-1,2-diamine, with the CAS registry number of 29540-87-2, is also known as Benzoimidazole-1,2-diamine. It belongs to the product category of Benzimidazole. This chemical's molecular formula is C₇H₈N₄ and molecular weight is 176.0.

Physical properties about the 1H-Benzimidazole-1,2-diamine are: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.5; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.28; (6)ACD/KOC (pH 5.5): 1.57; (7)ACD/KOC (pH 7.4): 37.11; (8)#H bond acceptors: 4; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 24.3 Å²; (12)Index of Refraction: 1.774; (13)Molar Refractivity: 40.54 cm³; (14)Molar Volume: 97.1 cm³; (15)Surface Tension: 72.2 dyne/cm; (16)Density: 1.52 g/cm³; (17)Flash Point: 200.3 °C; (18)Enthalpy of Vaporization: 65.95 kJ/mol; (19)Boiling Point: 407.6 °C at 760 mmHg; (20)Vapour Pressure: 7.44E-07 mmHg at 25 °C.

Preparation: this chemical is prepared by 1H-Benzoimidazol-2-ylamine. The reaction needs reagent Hydroxylamine-O-sulfonic acid and solvent H₂O. The reaction time is 30 min with reaction temperature of 40 - 45 °C. The yield is about 86 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 2-Amino-1-benzylideneaminobenzimidazole. This reaction needs reagent HClO₄. Meanwhile, it needs solvent Ethanol. The reaction time is 2 h. The yield is about 93 %.

You can still convert the following datas into molecular structure:
(1) SMILES: n2c1ccccc1n(c2N)N
(2) InChI: InChI=1/C7H8N4/c8-7-10-5-3-1-2-4-6(5)11(7)9/h1-4H,9H2,(H2,8,10)
(3) InChIKey: JPVWRXBVNNXNND-UHFFFAOYAG