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2853-29-4

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Basic Information
CAS No.: 2853-29-4
Name: 1-METHYL-4-NITRO-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER
Article Data: 11
Molecular Structure:
Molecular Structure of 2853-29-4 (1-METHYL-4-NITRO-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER)
Formula: C8H10N2O4
Molecular Weight: 198.178
Synonyms: Pyrrole-2-carboxylicacid, 1-methyl-4-nitro-, ethyl ester (6CI,7CI);1-Methyl-4-nitropyrrole-2-carboxylicacid ethyl ester;Ethyl 1-methyl-4-nitropyrrole-2-carboxylate;
Density: 1.31 g/cm3
Melting Point: 113-114 °C
Boiling Point: 317.4 °C at 760 mmHg
Flash Point: 145.8 °C
PSA: 77.05000
LogP: 1.63320
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Specification

The CAS register number of 1H-Pyrrole-2-carboxylicacid, 1-methyl-4-nitro-, ethyl ester is 2853-29-4. It also can be called as 1-Methyl-4-nitropyrrole-2-carboxylicacid ethyl ester and the systematic name about this chemical is ethyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate. The molecular formula about this chemical is C8H10N2O4 and the molecular weight is 198.18.

Physical properties about 1H-Pyrrole-2-carboxylicacid, 1-methyl-4-nitro-, ethyl ester are: (1)ACD/LogP: 1.95; (2)ACD/LogD (pH 5.5): 1.95; (3)ACD/LogD (pH 7.4): 1.95; (4)ACD/BCF (pH 5.5): 17.92; (5)ACD/BCF (pH 7.4): 17.92; (6)ACD/KOC (pH 5.5): 274.62; (7)ACD/KOC (pH 7.4): 274.62; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 77.05 Å2; (11)Index of Refraction: 1.553; (12)Molar Refractivity: 48.34 cm3; (13)Molar Volume: 151 cm3; (14)Polarizability: 19.16x10-24cm3; (15)Surface Tension: 48 dyne/cm; (16)Density: 1.31 g/cm3; (17)Flash Point: 145.8 °C; (18)Enthalpy of Vaporization: 55.88 kJ/mol; (19)Boiling Point: 317.4 °C at 760 mmHg; (20)Vapour Pressure: 0.000385 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(C(=O)OCC)n(c1)C
(2)InChI: InChI=1/C8H10N2O4/c1-3-14-8(11)7-4-6(10(12)13)5-9(7)2/h4-5H,3H2,1-2H3
(3)InChIKey: XOLGKCDCFJPOEY-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H10N2O4/c1-3-14-8(11)7-4-6(10(12)13)5-9(7)2/h4-5H,3H2,1-2H3
(5)Std. InChIKey: XOLGKCDCFJPOEY-UHFFFAOYSA-N