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CAS No.: | 40648-96-2 |
---|---|
Name: | 1-Methyl-4-nitro-1H-imidazole-5-carbonitrile |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C5H4N4O2 |
Molecular Weight: | 152.112 |
Synonyms: | NSC 7854;Imidazole-5-carbonitrile,1-methyl-4-nitro- (6CI,7CI);NSC 43810;1-Methyl-4-nitroimidazole-5-carbonitrile;5-Cyano-1-methyl-4-nitroimidazole;1-Methyl-4-nitro-5-cyanoimidazole;1-Methyl-4-nitro-1H-imidazole-5-carbonitrile; |
Density: | 1.5 g/cm3 |
Boiling Point: | 449.9 °C at 760 mmHg |
Flash Point: | 225.9 °C |
PSA: | 87.43000 |
LogP: | 0.72318 |
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The 1H-Imidazole-5-carbonitrile,1-methyl-4-nitro- is an organic compound with the formula C5H4N4O2. The IUPAC name of this chemical is 3-methyl-5-nitroimidazole-4-carbonitrile. With the CAS registry number 40648-96-2, it is also named as Imidazole-5-carbonitrile, 1-methyl-4-nitro-.
Physical properties about 1H-Imidazole-5-carbonitrile,1-methyl-4-nitro- are: (1)ACD/LogP: -0.64; (2)#H bond acceptors: 6; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 87.43 Å2; (5)Index of Refraction: 1.661; (6)Molar Refractivity: 37.43 cm3; (7)Molar Volume: 101.2 cm3; (8)Polarizability: 14.84×10-24cm3; (9)Surface Tension: 68.8 dyne/cm; (10)Density: 1.5 g/cm3; (11)Flash Point: 225.9 °C; (12)Enthalpy of Vaporization: 70.87 kJ/mol; (13)Boiling Point: 449.9 °C at 760 mmHg; (14)Vapour Pressure: 2.75E-08 mmHg at 25°C.
Preparation: this chemical can be prepared by 5-chloro-1-methyl-4-nitro-1H-imidazole. This reaction will need reagent potassium cyanide and solvent dimethylsulfoxide, H2O. The reaction time is 12 hours with reaction temperature of 20 - 22 °C. The yield is about 75%.
Uses of 1H-Imidazole-5-carbonitrile,1-methyl-4-nitro-: it can be used to produce 3-methyl-5-nitro-3H-imidazole-4-carboxylic acid at temperature of 100 °C. It will need reagent NaNO2, H2SO4. The yield is about 90%.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(ncn1C)[N+]([O-])=O
(2)InChI: InChI=1/C5H4N4O2/c1-8-3-7-5(9(10)11)4(8)2-6/h3H,1H3
(3)InChIKey: LXXDMPXVEZYDCI-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C5H4N4O2/c1-8-3-7-5(9(10)11)4(8)2-6/h3H,1H3
(5)Std. InChIKey: LXXDMPXVEZYDCI-UHFFFAOYSA-N