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Basic Information
CAS No.: 13138-74-4
Name: methyl 4-nitro-1H-pyrrole-2-carboxylate
Article Data: 15
Molecular Structure:
Molecular Structure of 13138-74-4 (methyl 4-nitro-1H-pyrrole-2-carboxylate)
Formula: C6H6N2O4
Molecular Weight: 170.125
Synonyms: Pyrrole-2-carboxylicacid, 4-nitro-, methyl ester (6CI,7CI,8CI);Methyl4-nitro-2-pyrrolecarboxylate;NSC 94955;
Density: 1.447g/cm3
Melting Point: 192-193ºC
Boiling Point: 342.2°C at 760mmHg
Flash Point: 160.7°C
PSA: 87.91000
LogP: 1.23270
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Specification

The Systematic name about this chemical is methyl 4-nitro-1H-pyrrole-2-carboxylate. The cas register number of Methyl 4-nitro-1H-pyrrole-2-carboxylate is 13138-74-4. It also can be called as 1H-pyrrole-2-carboxylic acid, 4-nitro-, methyl ester.

Physical properties about Methyl 4-nitro-1H-pyrrole-2-carboxylate are: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 77.05 Å2; (7)Index of Refraction: 1.578; (8)Molar Refractivity: 39 cm3; (9)Molar Volume: 117.4 cm3; (10)Surface Tension: 60.1 dyne/cm; (11)Density: 1.447 g/cm3; (12)Flash Point: 160.7 °C; (13)Enthalpy of Vaporization: 58.59 kJ/mol; (14)Boiling Point: 342.2 °C at 760 mmHg; (15)Vapour Pressure: 7.67E-05 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OC)c1cc([N+](=O)[O-])cn1
2.InChI: InChI=1/C6H6N2O4/c1-12-6(9)5-2-4(3-7-5)8(10)11/h2-3,7H,1H3 
3.InChIKey: BRZNAATZQZPGBQ-UHFFFAOYAA
4.Std. InChI: InChI=1S/C6H6N2O4/c1-12-6(9)5-2-4(3-7-5)8(10)11/h2-3,7H,1H3