13230-43-8

The 1H-Imidazole,2-methyl-5-nitro-1-(2-propen-1-yl)-, with the CAS registry number 13230-43-8, is also known as Imidazole, 1-allyl-2-methyl-5-nitro-(8CI). Its EINECS registry number is 236-202-2. This chemical's molecular formula is C₇H₉N₃O₂ and molecular weight is 167.16526. What's more, its systematic name is 2-Methyl-5-nitro-1-(prop-2-en-1-yl)-1H-imidazole.

Physical properties about 1H-Imidazole,2-methyl-5-nitro-1-(2-propen-1-yl)-: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/LogD (pH 7.4): 1.13; (5)ACD/BCF (pH 5.5): 4.28; (6)ACD/BCF (pH 7.4): 4.29; (7)ACD/KOC (pH 5.5): 98.52; (8)ACD/KOC (pH 7.4): 98.65; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 63.64 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 44.55 cm³; (15)Molar Volume: 135.8 cm³; (16)Surface Tension: 46.2 dyne/cm; (17)Density: 1.23 g/cm³; (18)Flash Point: 151.5 °C; (19)Enthalpy of Vaporization: 54.65 kJ/mol; (20)Boiling Point: 326.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000399 mmHg at 25 °C.

Preparation of 1H-Imidazole,2-methyl-5-nitro-1-(2-propen-1-yl)-: It can be obtained by 2-Methyl-4-nitro-1(3)H-imidazole and 3-Bromo-propene. The reaction occurs with reagent Glacial acetic acid and solvent Dimethylformamide at temperature of 130-140°C for 5 hours. The yield is 45%.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cnc(n1C\C=C)C
(2) InChI: InChI=1/C7H9N3O2/c1-3-4-9-6(2)8-5-7(9)10(11)12/h3,5H,1,4H2,2H3
(3) InChIKey: FRPCZQWGVIAXPC-UHFFFAOYAY