2,5-DIMETHYL-4-NITROBENZIMIDAZOLE

The 1H-Benzimidazole,2,6-dimethyl-7-nitro-, with the CAS registry number 90349-14-7, is also known as 2,5-Dimethyl-4-nitrobenzimidazole. It belongs to the product categories of Benzimidazole; Pharmacetical. This chemical's molecular formula is C₉H₉N₃O₂ and molecular weight is 191.18666. Its IUPAC name is called 2,5-dimethyl-4-nitro-1H-benzimidazole.

Physical properties of 1H-Benzimidazole,2,6-dimethyl-7-nitro-: (1)ACD/LogP: 1.77; (2)ACD/LogD (pH 5.5): 1.74; (3)ACD/LogD (pH 7.4): 1.76; (4)ACD/BCF (pH 5.5): 12.1; (5)ACD/BCF (pH 7.4): 12.79; (6)ACD/KOC (pH 5.5): 203.48; (7)ACD/KOC (pH 7.4): 215.11; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.681; (12)Molar Refractivity: 52.81 cm³; (13)Molar Volume: 139.4 cm³; (14)Surface Tension: 64.7 dyne/cm; (15)Density: 1.37 g/cm³; (16)Flash Point: 219.6 °C; (17)Enthalpy of Vaporization: 66.95 kJ/mol; (18)Boiling Point: 439.4 °C at 760 mmHg; (19)Vapour Pressure: 1.65E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-methyl-3-nitro-1,2-phenylenediamine and pentane-2,4-dione. This reaction will need reagent aq. HCl and solvent ethanol. The reaction time is 60 min. The yield is about 98%.

Uses of 1H-Benzimidazole,2,6-dimethyl-7-nitro-: it can be used to produce 9-[4-(2,5-dimethyl-4-nitro-benzoimidazol-1-yl)-butyl]-9H-fluorene-9-carboxylic acid (2,2,2-trifluoro-ethyl)-amide at temperature of 20 °C. This reaction will need reagent K₂CO₃ and solvent dimethylformamide with reaction time of 86 hours. The yield is about 80%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C2=C(C=C1)NC(=N2)C)[N+](=O)[O-]
(2)InChI: InChI=1S/C9H9N3O2/c1-5-3-4-7-8(9(5)12(13)14)11-6(2)10-7/h3-4H,1-2H3,(H,10,11)
(3)InChIKey: ZDKNXWAFKNYXFI-UHFFFAOYSA-N