Name: (3-METHYL-2-NITRO-3H-IMIDAZOL-4-YL)-METHANOL
SKU: 39070-14-9

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Basic Information

Molecular Structure:
CAS No.:	39070-14-9
Name:	(3-METHYL-2-NITRO-3H-IMIDAZOL-4-YL)-METHANOL
Article Data:	17

Formula:	C₅H₇N₃O₃
Molecular Weight:	157.129
Synonyms:	1H-Imidazole-5-methanol,1-methyl-2-nitro-;
Density:	1.545 g/cm³
Boiling Point:	422.221 °C at 760 mmHg
Flash Point:	209.152 °C
PSA:	83.87000
LogP:	0.34380

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Specification

The (3-Methyl-2-nitro-imidazol-4-yl)methanol, with the CAS registry number 39070-14-9, is also known as 2-Hydroxymethyl-1-methyl-5-nitroimidazole. It belongs to the product category of Aldehyde. This chemical's molecular formula is C₅H₇N₃O₃ and molecular weight is 157.13. What's more, its systematic name is called (1-Methyl-2-nitro-1H-imidazol-5-yl)methanol.

Physical properties about (3-Methyl-2-nitro-imidazol-4-yl)methanol are: (1)ACD/LogP: -0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.23; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 17.86; (8)ACD/KOC (pH 7.4): 17.86; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 83.87 Å²; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 36.372 cm³; (15)Molar Volume: 101.71 cm³; (16)Polarizability: 14.419×10^-24cm³; (17)Surface Tension: 66.169 dyne/cm; (18)Density: 1.545 g/cm³; (19)Flash Point: 209.152 °C; (20)Enthalpy of Vaporization: 71.304 kJ/mol; (21)Boiling Point: 422.221 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of (3-Methyl-2-nitro-imidazol-4-yl)methanol: this chemical can be prepared by 3-methyl-2-nitro-3H-imidazole-4-carboxylic acid ethyl ester. This reaction needs reagent LiBH₄ and solvent tetrahydrofuran.

(3-Methyl-2-nitro-imidazol-4-yl)methanol can be prepared by 3-methyl-2-nitro-3H-imidazole-4-carboxylic acid ethyl ester.

Uses of (3-Methyl-2-nitro-imidazol-4-yl)methanol: it is used to produce other chemicals. For example, it can react with 1-isocyanato-4-methoxy-benzene to get (4-methoxy-phenyl)-carbamic acid 3-methyl-2-nitro-3H-imidazol-4-ylmethyl ester. The reaction occurs with reagent nBu₂Sn(OAc)₂ and solvent CH₂C_l2. The yield is 84 %.

(3-Methyl-2-nitro-imidazol-4-yl)methanol can react with 1-isocyanato-4-methoxy-benzene to get (4-methoxy-phenyl)-carbamic acid 3-methyl-2-nitro-3H-imidazol-4-ylmethyl ester.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1ncc(n1C)CO
(2) InChI: InChI=1S/C5H7N3O3/c1-7-4(3-9)2-6-5(7)8(10)11/h2,9H,3H2,1H3
(3) InChIKey: WXSSUDRHAJTESR-UHFFFAOYSA-N