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Name |
4,5-Dinitroimidazole |
EINECS | N/A |
CAS No. | 19183-14-3 | Density | 1.867 g/cm3 |
PSA | 120.32000 | LogP | 1.27250 |
Solubility | N/A | Melting Point |
187-188 °C |
Formula | C3H2N4O4 | Boiling Point | 561.2 °C at 760 mmHg |
Molecular Weight | 158.073 | Flash Point | 293.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Imidazole,4,5-dinitro- (8CI);4,5-Dinitro-1H-imidazole;4,5-Dinitroimidazole; |
Article Data | 13 |
The 4,5-Dinitroimidazole, with the CAS registry number 19183-14-3, is also known as 1H-Imidazole, 4,5-dinitro-. It belongs to the product category of Imidaxoles. This chemical's molecular formula is C3H2N4O4 and molecular weight is 158.07. Its IUPAC name and systematic name are the same which is called 4,5-dinitro-1H-imidazole.
Physical properties about this chemical are: (1)ACD/LogP: 0.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.45; (4)ACD/LogD (pH 7.4): -1.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.676; (13)Molar Refractivity: 31.86 cm3; (14)Molar Volume: 84.6 cm3; (15)Surface Tension: 106.5 dyne/cm; (16)Density: 1.867 g/cm3; (17)Flash Point: 293.2 °C; (18)Enthalpy of Vaporization: 81.26 kJ/mol; (19)Boiling Point: 561.2 °C at 760 mmHg; (20)Vapour Pressure: 4.77E-12 mmHg at 25°C.
Preparation of 4,5-Dinitroimidazole: this chemical can be prepared by 1,4-dinitro-1H-imidazole. This reaction will need reagent conc. H2SO4. The reaction time is 2.5 hours with reaction temperature of 120 ℃. The yield is about 30%.
Uses of 4,5-Dinitroimidazole: it can be used to produce 1-methyl-4,5-dinitro-1H-imidazole. This reaction will need solvent diethyl ether with the ambient temperature. The yield is about 87%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=NC(=C(N1)[N+](=O)[O-])[N+](=O)[O-]
(2)InChI: InChI=1S/C3H2N4O4/c8-6(9)2-3(7(10)11)5-1-4-2/h1H,(H,4,5)
(3)InChIKey: CCRNCEKMSVYFLU-UHFFFAOYSA-N