-
Name
Ethyl 1-methyl-4-nitroimidazole-2-carboxylate
- EINECS
- CAS No. 109012-23-9
- Article Data7
- CAS DataBase
- Density 1.42 g/cm3
- Solubility
- Melting Point
- Formula C7H9N3O4
- Boiling Point 350.7 °C at 760 mmHg
- Molecular Weight 199.166
- Flash Point 165.9 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Ethyl1-methyl-4-nitroimidazole-2-carboxylate;
- PSA 89.94000
- LogP 1.02820
1H-Imidazole-2-carboxylicacid, 1-methyl-4-nitro-, ethyl ester Specification
This chemical is called 1H-Imidazole-2-carboxylicacid, 1-methyl-4-nitro-, ethyl ester, and its systematic name is ethyl 1-methyl-4-nitro-1H-imidazole-2-carboxylate. With the molecular formula of C7H9N3O4, its molecular weight is 199.16. The CAS registry number of this chemical is 109012-23-9.
Other characteristics of the 1H-Imidazole-2-carboxylicacid, 1-methyl-4-nitro-, ethyl ester can be summarised as followings: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.37; (4)ACD/LogD (pH 7.4): 0.37; (5)ACD/BCF (pH 5.5): 1.13; (6)ACD/BCF (pH 7.4): 1.13; (7)ACD/KOC (pH 5.5): 38.01; (8)ACD/KOC (pH 7.4): 38.01; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 89.94 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 46.79 cm3; (15)Molar Volume: 139.6 cm3; (16)olarizability: 18.55×10-24cm3; (17)Surface Tension: 54.1 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 165.9 °C; (20)Enthalpy of Vaporization: 59.53 kJ/mol; (21)Boiling Point: 350.7 °C at 760 mmHg; (22)Vapour Pressure: 4.33E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c1nc([N+]([O-])=O)cn1C
2.InChI: InChI=1/C7H9N3O4/c1-3-14-7(11)6-8-5(10(12)13)4-9(6)2/h4H,3H2,1-2H3
3.InChIKey: QGTGFMLXIBQONB-UHFFFAOYAG
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