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| CAS No.: | 5213-49-0 |
|---|---|
| Name: | 2,4-dinitro-3H-imidazole |
| Molecular Structure: | |
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| Formula: | C3H2N4O4 |
| Molecular Weight: | 158.073 |
| Synonyms: | 1H-Imidazole,2,4-dinitro- (9CI);Imidazole, 2,4(or 2,5)-dinitro- (7CI);Imidazole,2,4-dinitro- (8CI);2,4(5)-Dinitroimidazole;2,4-Dinitro-1H-imidazole;2,4-Dinitroimidazole;2,5-Dinitroimidazole;KA 121;NSC 342704; |
| Density: | 1.867g/cm3 |
| Melting Point: | 271-271.5 °C |
| Boiling Point: | 503.1 °C at 760 mmHg |
| Flash Point: | 258.1 °C |
| PSA: | 120.32000 |
| LogP: | 1.27250 |
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- Total:35 Page 1 of 1 1
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Specification
The 1H-Imidazole,2,5-dinitro-, with CAS registry number 5213-49-0, has the systematic name of 2,4-dinitro-1H-imidazole. Besides this, it is also called 2,4-dinitro-3H-imidazole. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C3H2N4O4.
Physical properties of 1H-Imidazole,2,5-dinitro-: (1)ACD/LogP: 0.20; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 8; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 120.32 Å2; (7)Index of Refraction: 1.676; (8)Molar Refractivity: 31.86 cm3; (9)Molar Volume: 84.6 cm3; (10)Polarizability: 12.63×10-24cm3; (11)Surface Tension: 106.5 dyne/cm; (12)Density: 1.867 g/cm3; (13)Flash Point: 258.1 °C; (14)Enthalpy of Vaporization: 77.23 kJ/mol; (15)Boiling Point: 503.1 °C at 760 mmHg; (16)Vapour Pressure: 2.99E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(nc([nH]1)[N+](=O)[O-])[N+](=O)[O-]
(2)InChI: InChI=1/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)
(3)InChIKey: FLDSOXFRYVOGFK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)
(5)Std. InChIKey: FLDSOXFRYVOGFK-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 465mg/kg (465mg/kg) | Research Progress in Organic-Biological and Medicinal Chemistry. Vol. 2, Pg. 287, 1970. | |
| mouse | LD50 | oral | 860mg/kg (860mg/kg) | Research Progress in Organic-Biological and Medicinal Chemistry. Vol. 2, Pg. 287, 1970. |