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| CAS No.: | 65902-59-2 |
|---|---|
| Name: | 2-Bromo-4-nitroimidazole |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C3H2BrN3O2 |
| Molecular Weight: | 191.972 |
| Synonyms: | 1H-Imidazole,2-bromo-4-nitro- (9CI);2-Bromo-4-nitro-1H-imidazole;2-Bromo-4-nitroimidazole; |
| EINECS: | 613-851-3 |
| Density: | 2.157 g/cm3 |
| Melting Point: | 180 - 182 °C |
| Boiling Point: | 402.506 °C at 760 mmHg |
| Flash Point: | 197.229 °C |
| Appearance: | Pale yellow crystal |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 74.50000 |
| LogP: | 1.60360 |
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Specification
The 2-Bromo-4-nitroimidazole, with the CAS registry number 65902-59-2, is also known as 1H-Imidazole, 2-bromo-5-nitro-. It belongs to the product categories of Halides; Imidazoles & Benzimidazoles; Imidaxoles; OLED Materials, Pharm chemical, Electronic. This chemical's molecular formula is C3H2BrN3O2 and molecular weight is 191.97. What's more, its systematic name is 2-Bromo-5-nitro-1H-imidazole.
Physical properties of 2-Bromo-4-nitroimidazole are: (1)ACD/LogP: 0.935; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): -0.63; (5)ACD/BCF (pH 5.5): 1.78; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 45.26; (8)ACD/KOC (pH 7.4): 2.09; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 74.5 Å2; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 33.013 cm3; (15)Molar Volume: 89.006 cm3; (16)Polarizability: 13.087×10-24cm3; (17)Surface Tension: 81.0 dyne/cm; (18)Density: 2.157 g/cm3; (19)Flash Point: 197.229 °C; (20)Enthalpy of Vaporization: 65.367 kJ/mol; (21)Boiling Point: 402.506 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical 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. When using it, you need wear suitable protective gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cnc(Br)n1
(2)Std. InChI: InChI=1S/C3H2BrN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6)
(3)Std. InChIKey: UWRJWMLKEHRGOH-UHFFFAOYSA-N