1H-Imidazole-5-carbonitrile,1-methyl-4-nitro- supplier

Name
1-Methyl-4-nitro-1H-imidazole-5-carbonitrile
EINECS
CAS No. 40648-96-2
Article Data12
CAS DataBase
Density 1.5 g/cm³
Solubility
Melting Point
Formula C₅H₄N₄O₂
Boiling Point 449.9 °C at 760 mmHg
Molecular Weight 152.112
Flash Point 225.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 87.43000
LogP 0.72318

1H-Imidazole-5-carbonitrile,1-methyl-4-nitro- Specification

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

Product Name

1-Methyl-4-nitro-1H-imidazole-5-carbonitrile

1H-Imidazole-5-carbonitrile,1-methyl-4-nitro- Specification

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