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| CAS No.: | 3757-53-7 |
|---|---|
| Name: | 5-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C6H7NO2 |
| Molecular Weight: | 125.127 |
| Synonyms: | 5-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID;5-Methylpyrrole-2-Carboxylic Acid |
| Density: | 1.296 g/cm3 |
| Melting Point: | 137-138 °C |
| Boiling Point: | 326.272 °C at 760 mmHg |
| Flash Point: | 151.124 °C |
| PSA: | 53.09000 |
| LogP: | 1.02130 |
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Specification
The CAS registry number of 1H-Pyrrole-2-carboxylic acid, 5-methyl- is 3757-53-7. This chemical's molecular formula is C6H7NO2 and molecular weight is 125.1253. What's more, its systematic name is called 5-Methyl-1H-pyrrole-2-carboxylic acid.
Physical properties about 1H-Pyrrole-2-carboxylic acid, 5-methyl- are: (1)ACD/LogP: 1.07; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 53.09 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 32.441 cm3; (15)Molar Volume: 96.561 cm3; (16)Polarizability: 12.861×10-24 cm3; (17)Surface Tension: 58.153 dyne/cm; (18)Density: 1.296 g/cm3; (19)Flash Point: 151.124 °C; (20)Enthalpy of Vaporization: 60.008 kJ/mol; (21)Boiling Point: 326.272 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)c1ccc(C)n1
(2) InChI: InChI=1/C6H7NO2/c1-4-2-3-5(7-4)6(8)9/h2-3,7H,1H3,(H,8,9)
(3) InChIKey: UFYABCWJPZTWHA-UHFFFAOYAS