Basic Information | Post buying leads | Suppliers | Cas Database |
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 | Hazard Symbols | N/A | |
Synonyms |
Pyrrole-3,4-dicarboxylic acid (6CI,7CI,8CI);NSC 625159; |
Article Data | 9 |
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