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

Name
1-METHYL-4-NITRO-1H-PYRROLE-2-CARBOXYLIC ACID
EINECS
CAS No. 13138-78-8
Article Data1
CAS DataBase
Density 1.54 g/cm³
Solubility
Melting Point 204 °C
Formula C₆H₆N₂O₄
Boiling Point 367.1 °C at 760 mmHg
Molecular Weight 170.125
Flash Point 175.8 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms 1-Methyl-4-nitro-1H-pyrrole-2-carboxylic acid;
PSA 88.05000
LogP 1.15470

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

The 1H-Pyrrole-2-carboxylicacid, 1-methyl-4-nitro-, with the CAS registry number 13138-78-8, belongs to the product category of Pharmacetical. This chemical's molecular formula is C₆H₆N₂O₄ and molecular weight is 170.1228. What's more, its systematic name is called 1-Methyl-4-nitro-1H-pyrrole-2-carboxylic acid.

Physical properties about 1H-Pyrrole-2-carboxylicacid, 1-methyl-4-nitro- are: (1)ACD/LogP: 0.81; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.16; (4)ACD/LogD (pH 7.4): -2.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 77.05 Å²; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 38.77 cm³; (15)Molar Volume: 110.4 cm³; (16)Polarizability: 15.37×10^-24 cm³; (17)Surface Tension: 65.8 dyne/cm; (18)Density: 1.54 g/cm³; (19)Flash Point: 175.8 °C; (20)Enthalpy of Vaporization: 64.74 kJ/mol; (21)Boiling Point: 367.1 °C at 760 mmHg; (22)Vapour Pressure: 4.91E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1cc(C(=O)O)n(c1)C
(2) InChI: InChI=1/C6H6N2O4/c1-7-3-4(8(11)12)2-5(7)6(9)10/h2-3H,1H3,(H,9,10)
(3) InChIKey: GEGNYFQOFWUIFG-UHFFFAOYAL

Product Name

1-METHYL-4-NITRO-1H-PYRROLE-2-CARBOXYLIC ACID

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

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