4,5-Dinitroimidazole

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