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CAS No.: | 6963-65-1 |
---|---|
Name: | 5-Bromo-4-nitro-1H-imidazole |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C3H2BrN3O2 |
Molecular Weight: | 191.972 |
Synonyms: | 1H-Imidazole,4-bromo-5-nitro- (9CI);Imidazole, 4-bromo-5-nitro- (8CI);4-Nitro-5-bromoimidazole;5(4)-Bromo-4(5)-nitroimidazole;5-Bromo-4-nitro-1H-imidazole;5-Bromo-4-nitroimidazole;NSC 54255; |
Density: | 2.156 g/cm3 |
Melting Point: | 281-282℃ (DEC.) |
Boiling Point: | 382.2 °C at 760 mmHg |
Flash Point: | 184.9 °C |
PSA: | 74.50000 |
LogP: | 1.60360 |
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The CAS register number of 5-Bromo-4-nitro-1H-imidazole is 6963-65-1. It also can be called as 5-Bromo-4-nitroimidazole and the systematic name about this chemical is 5-bromo-4-nitro-1H-imidazole. The molecular formula about this chemical is C3H2BrN3O2 and the molecular weight is 191.9709. It belongs to the Imidazol & Benzimidazole.
Physical properties about 5-Bromo-4-nitro-1H-imidazole are: (1)ACD/LogP: 0.85; (2)ACD/LogD (pH 5.5): 0.83; (3)ACD/LogD (pH 7.4): 0.12; (4)ACD/BCF (pH 5.5): 2.46; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 65.34; (7)ACD/KOC (pH 7.4): 12.88; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 63.64Å2; (12)Index of Refraction: 1.663; (13)Molar Refractivity: 33.01 cm3; (14)Molar Volume: 89 cm3; (15)Polarizability: 13.08x10-24cm3; (16)Surface Tension: 80.9 dyne/cm; (17)Enthalpy of Vaporization: 60.58 kJ/mol; (18)Boiling Point: 382.2 °C at 760 mmHg; (19)Vapour Pressure: 1.06E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ncnc1Br
(2)InChI: InChI=1/C3H2BrN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)
(3)InChIKey: KSEFBYAEHWXHLM-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C3H2BrN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)
(5)Std. InChIKey: KSEFBYAEHWXHLM-UHFFFAOYSA-N