1H-Imidazole-4-carboxylicacid, 5-nitro-, methyl ester supplier

Name
1H-Imidazole-4-carboxylic acid, 5-nitro-, methyl ester
EINECS
CAS No. 20271-20-9
Article Data4
CAS DataBase
Density 1.545 g/cm³
Solubility
Melting Point 212-213 °C
Formula C₅H₅N₃O₄
Boiling Point 409.7 °C at 760 mmHg
Molecular Weight 171.112
Flash Point 201.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Imidazolic acid, 4-nitro-, methyl ester;
PSA 100.80000
LogP 0.62770

1H-Imidazole-4-carboxylicacid, 5-nitro-, methyl ester Specification

The 1H-Imidazole-4-carboxylicacid, 5-nitro-, methyl ester, with the CAS registry number 20271-20-9, is also known as 5-Imidazolic acid, 4-nitro-, methyl ester. This chemical's molecular formula is C₅H₅N₃O₄ and molecular weight is 171.1109. What's more, its systematic name are is called Methyl 4-nitro-1H-imidazole-5-carboxylate.

Physical properties about 1H-Imidazole-4-carboxylicacid, 5-nitro-, methyl ester are: (1)ACD/LogP: -0.13; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.23; (4)ACD/LogD (pH 7.4): -1.4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.97; (8)ACD/KOC (pH 7.4): 1.08; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 89.94Å²; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 37.09 cm³; (15)Molar Volume: 110.7 cm³; (16)Polarizability: 14.7×10^-24 cm³; (17)Surface Tension: 70.9 dyne/cm; (18)Density: 1.545 g/cm³; (19)Flash Point: 201.6 °C; (20)Enthalpy of Vaporization: 66.19 kJ/mol; (21)Boiling Point: 409.7 °C at 760 mmHg; (22)Vapour Pressure: 6.38E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1ncnc1C(=O)OC
(2) InChI: InChI=1/C5H5N3O4/c1-12-5(9)3-4(8(10)11)7-2-6-3/h2H,1H3,(H,6,7)
(3) InChIKey: YGTWILAKCGDEML-UHFFFAOYAH

Product Name

1H-Imidazole-4-carboxylic acid, 5-nitro-, methyl ester

1H-Imidazole-4-carboxylicacid, 5-nitro-, methyl ester Specification

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