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CAS No.: | 18874-52-7 |
---|---|
Name: | 5-BROMO-2-METHYL-4-NITRO-1H-IMIDAZOLE |
Molecular Structure: | |
Formula: | C4H4BrN3O2 |
Molecular Weight: | 205.999 |
Synonyms: | 1H-Imidazole,4-bromo-2-methyl-5-nitro- (9CI);Imidazole, 4-bromo-2-methyl-5-nitro- (8CI);2-Methyl-5(4)-bromo-4(5)-nitroimidazole;2-Methyl-5-bromo-4-nitroimidazole;4-Bromo-2-methyl-5-nitroimidazole;5-Bromo-2-methyl-4-nitro-1H-imidazole;5-Bromo-2-methyl-4-nitroimidazole;NSC 226188; |
Density: | 1.956 g/cm3 |
Melting Point: | 225 °C (dec.) |
Boiling Point: | 390.993 °C at 760 mmHg |
Flash Point: | 190.266 °C |
Hazard Symbols: | Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 74.50000 |
LogP: | 1.91200 |
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The 1H-Imidazole,5-bromo-2-methyl-4-nitro-, with the CAS registry number 18874-52-7, is also known as NSC226188. This chemical's molecular formula is C4H4BrN3O2 and molecular weight is 205.99746. Its IUPAC name is called 5-bromo-2-methyl-4-nitro-1H-imidazole.
Physical properties of 1H-Imidazole,5-bromo-2-methyl-4-nitro-: (1)ACD/LogP: 1.14; (2)ACD/LogD (pH 5.5): 1.053; (3)ACD/LogD (pH 7.4): ; (4)ACD/BCF (pH 5.5): 3.547; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 81.401; (7)ACD/KOC (pH 7.4): 6.245; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.638; (12)Molar Refractivity: 37.838 cm3; (13)Molar Volume: 105.281 cm3; (14)Surface Tension: 70.113 dyne/cm; (15)Density: 1.957 g/cm3; (16)Flash Point: 190.266 °C; (17)Enthalpy of Vaporization: 61.552 kJ/mol; (18)Boiling Point: 390.993 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.
Uses of 1H-Imidazole,5-bromo-2-methyl-4-nitro-: it can be used to produce 2-methyl-4-nitro-5-phenylthioimidazole by heating. This reaction will need reagent KOH and solvent ethanol with reaction time of 2 hours. The yield is about 75%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NC(=C(N1)Br)[N+](=O)[O-]
(2)InChI: InChI=1S/C4H4BrN3O2/c1-2-6-3(5)4(7-2)8(9)10/h1H3,(H,6,7)
(3)InChIKey: YOJYWZSEUWUYAQ-UHFFFAOYSA-N