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21431-58-3

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Basic Information
CAS No.: 21431-58-3
Name: 4-bromo-1,2-dimethyl-5-nitro-1H-imidazole
Article Data: 4
Molecular Structure:
Molecular Structure of 21431-58-3 (4-bromo-1,2-dimethyl-5-nitro-1H-imidazole)
Formula: C5H6BrN3O2
Molecular Weight: 220.026
Synonyms: Imidazole,4-bromo-1,2-dimethyl-5-nitro- (8CI);1,2-Dimethyl-4-bromo-5-nitroimidazole;4-Bromo-1,2-dimethyl-5-nitroimidazole;
Density: 1.89 g/cm3
Boiling Point: 327 °C at 760 mmHg
Flash Point: 151.6 °C
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Specification

The 1H-Imidazole,4-bromo-1,2-dimethyl-5-nitro-, with the CAS registry number 21431-58-3, is also known as Imidazole,4-bromo-1,2-dimethyl-5-nitro- (8CI). This chemical's molecular formula is C5H6BrN3O2 and molecular weight is 220.024. What's more, its IUPAC name is 4-Bromo-1,2-dimethyl-5-nitroimidazole.

Physical properties about 1H-Imidazole,4-bromo-1,2-dimethyl-5-nitro-: (1)ACD/LogP: 0.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): 0.65; (5)ACD/BCF (pH 5.5): 1.85; (6)ACD/BCF (pH 7.4): 1.85; (7)ACD/KOC (pH 5.5): 54.12; (8)ACD/KOC (pH 7.4): 54.12; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 63.64 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 42.89 cm3; (15)Molar Volume: 116.1 cm3; (16)Surface Tension: 57.9 dyne/cm; (17)Density: 1.89 g/cm3; (18)Flash Point: 151.6 °C; (19)Enthalpy of Vaporization: 54.66 kJ/mol; (20)Boiling Point: 327 °C at 760 mmHg; (21)Vapour Pressure: 0.000396 mmHg at 25°C.

Uses of 1H-Imidazole,4-bromo-1,2-dimethyl-5-nitro-: it is used to produce other chemicals. For example, it can react with Piperidine to get 1-(1,2-Dimethyl-5-nitro-1H-imidazol-4-yl)-piperidine. The reaction occurs with reagent Methanol heating for 4 hours. The yield is 89%.

1H-Imidazole,4-bromo-1,2-dimethyl-5-nitro- can react with Piperidine to get 1-(1,2-Dimethyl-5-nitro-1H-imidazol-4-yl)-piperidine

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1c(Br)nc(n1C)C
(2) InChI: InChI=1/C5H6BrN3O2/c1-3-7-4(6)5(8(3)2)9(10)11/h1-2H3
(3) InChIKey: ZNTMHCHYIKJJMI-UHFFFAOYAW