1H-Pyrrole-2-carboxylicacid, 1-methyl-4-nitro-, methyl ester supplier

Name
METHYL-4-NITRO-1-METHYL PYRROLE-2-CARBOXYLATE
EINECS
CAS No. 13138-76-6
Article Data26
CAS DataBase
Density 1.36 g/cm³
Solubility
Melting Point
Formula C₇H₈N₂O₄
Boiling Point 305.2 °C at 760 mmHg
Molecular Weight 184.152
Flash Point 138.4 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms Pyrrole-2-carboxylicacid, 1-methyl-4-nitro-, methyl ester (7CI,8CI);1-Methyl-4-nitropyrrole-2-carboxylicacid methyl ester;4-Nitro-N-methylpyrrole-2-carboxylic acid methyl ester;Methyl 1-methyl-4-nitro-2-pyrrolecarboxylate;Methyl-4-nitro-1-methyl pyrrole-2-carboxylate;Methyl-N-methyl-4-nitro-2-pyrrolecarboxylate;AC1MC1J3;TC-064468;
PSA 77.05000
LogP 1.24310

1H-Pyrrole-2-carboxylicacid, 1-methyl-4-nitro-, methyl ester Specification

The 1H-Pyrrole-2-carboxylicacid, 1-methyl-4-nitro-, methyl ester with CAS registry number of 13138-76-6 is also known as Methyl-4-nitro-1-methyl pyrrole-2-carboxylate. The IUPAC name is Methyl 1-methyl-4-nitropyrrole-2-carboxylate. In addition, the formula is C₇H₈N₂O₄ and the molecular weight is 184.15.

Physical properties about 1H-Pyrrole-2-carboxylicacid, 1-methyl-4-nitro-, methyl ester are: (1)ACD/LogP: 1.42; (2)ACD/LogD (pH 5.5): 1.42; (3)ACD/LogD (pH 7.4): 1.42; (4)ACD/BCF (pH 5.5): 7.07; (5)ACD/BCF (pH 7.4): 7.07; (6)ACD/KOC (pH 5.5): 141.15; (7)ACD/KOC (pH 7.4): 141.15; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.561; (11)Molar Refractivity: 43.73 cm³; (12)Molar Volume: 134.9 cm³; (13)Surface Tension: 50.2 dyne/cm; (14)Density: 1.36 g/cm³; (15)Flash Point: 138.4 °C; (16)Enthalpy of Vaporization: 54.57 kJ/mol; (17)Boiling Point: 305.2 °C at 760 mmHg; (18)Vapour Pressure: 0.000831 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CN1C=C(C=C1C(=O)OC)[N+](=O)[O-]
2. InChI: InChI=1S/C7H8N2O4/c1-8-4-5(9(11)12)3-6(8)7(10)13-2/h3-4H,1-2H3
3. InChIKey: SEOKAHOXOYKYKS-UHFFFAOYSA-N

Product Name

METHYL-4-NITRO-1-METHYL PYRROLE-2-CARBOXYLATE

1H-Pyrrole-2-carboxylicacid, 1-methyl-4-nitro-, methyl ester Specification

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