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4-Nitro-1H-imidazole-2-carboxylic acid ethyl ester

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Name

4-Nitro-1H-imidazole-2-carboxylic acid ethyl ester

EINECS 1592732-453-0
CAS No. 865998-46-5 Density 1.455 g/cm3
PSA 100.80000 LogP 1.01780
Solubility N/A Melting Point N/A
Formula C6H7N3O4 Boiling Point 405.4 °C at 760 mmHg
Molecular Weight 185.139 Flash Point 199 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 865998-46-5 (ETHYL 4-NITRO-1H-IMIDAZOLE-2-CARBOXYLATE) Hazard Symbols N/A
Synonyms

1H-Imidazole-2-carboxylicacid, 4-nitro-, ethyl ester (9CI);4-Nitro-1H-imidazole-2-carboxylic acid ethylester;Ethyl 5-nitro-1H-imidazole-2-carboxylate;

Article Data 6

4-Nitro-1H-imidazole-2-carboxylic acid ethyl ester Specification

The CAS register number of 4-Nitro-1H-imidazole-2-carboxylic acid ethyl ester is 865998-46-5. It also can be called as 1H-Imidazole-2-carboxylicacid, 5-nitro-, ethyl ester and the systematic name about this chemical is ethyl 4-nitro-1H-imidazole-5-carboxylate. The molecular formula about this chemical is C6H7N3O4 and molecular weight is 185.14.

Physical properties about 4-Nitro-1H-imidazole-2-carboxylic acid ethyl ester are: (1)ACD/LogP: 0.40; (2)ACD/LogD (pH 5.5): 0.32; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 32.45; (6)ACD/KOC (pH 7.4): 2.51; (7)#H bond acceptors: 7; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 89.94Å2; (11)Index of Refraction: 1.569; (12)Molar Refractivity: 41.72 cm3; (13)Molar Volume: 127.2 cm3; (14)Polarizability: 16.54x10-24cm3; (15)Surface Tension: 64.9 dyne/cm; (16)Enthalpy of Vaporization: 65.69 kJ/mol; (17)Boiling Point: 405.4 °C at 760 mmHg; (18)Vapour Pressure: 8.82E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ncnc1C(=O)OCC
(2)InChI: InChI=1/C6H7N3O4/c1-2-13-6(10)4-5(9(11)12)8-3-7-4/h3H,2H2,1H3,(H,7,8)
(3)InChIKey: JFHZQABGMJXACV-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C6H7N3O4/c1-2-13-6(10)4-5(9(11)12)8-3-7-4/h3H,2H2,1H3,(H,7,8)
(5)Std. InChIKey: JFHZQABGMJXACV-UHFFFAOYSA-N

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