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1H-Pyrrole-3,4-dicarboxylic acid

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Name

1H-Pyrrole-3,4-dicarboxylic acid

EINECS N/A
CAS No. 935-72-8 Density 1.671 g/cm3
PSA 90.39000 LogP 0.41110
Solubility N/A Melting Point 311 - 313 °C
Formula C6H5NO4 Boiling Point 480.705 °C at 760 mmHg
Molecular Weight 155.11 Flash Point 244.522 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 935-72-8 (1H-Pyrrole-3,4-dicarboxylic acid) Hazard Symbols N/A
Synonyms

Pyrrole-3,4-dicarboxylic acid (6CI,7CI,8CI);NSC 625159;

Article Data 9

1H-Pyrrole-3,4-dicarboxylic acid Specification

1H-Pyrrole-3,4-dicarboxylic acid is an organic compound with the formula C6H5NO4, and its systematic name is the same with the product name. With the CAS registry number 935-72-8, it is also named as Pyrrole-3,4-dicarboxylic acid. In addition, the molecular weight is 155.11.

Physical properties of 1H-Pyrrole-3,4-dicarboxylic acid are: (1)ACD/LogP: -0.135; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.78; (4)ACD/LogD (pH 7.4): -4.25; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 90.39 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 34.546 cm3; (15)Molar Volume: 92.815 cm3; (16)Polarizability: 13.695×10-24cm3; (17)Surface Tension: 96.81 dyne/cm; (18)Density: 1.671 g/cm3; (19)Flash Point: 244.522 °C; (20)Enthalpy of Vaporization: 78.503 kJ/mol; (21)Boiling Point: 480.705 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cncc1C(=O)O
(2)Std. InChI: InChI=1S/C6H5NO4/c8-5(9)3-1-7-2-4(3)6(10)11/h1-2,7H,(H,8,9)(H,10,11)
(3)Std. InChIKey: JFVDNCRMBALUKH-UHFFFAOYSA-N 

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