2-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 81016
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1(c2ccccc2C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1cccc1
• InChI: InChI=1S/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14)
• InChIKey: GNWTWXOZRSBCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 2-(pyrrol-1-yl)benzoic acid
• Synonyms: 2-Pyrrol-1-yl-benzoic acid; 1-(2-Carboxyphenyl)pyrrole; 2-(1-Pyrrolyl)benzoic acid; 1-(2-Carboxyphenyl)-1H-pyrrole; 2-(1H-Pyrrol-1-yl)benzoic acid; 1-(2-羰基苯)吡咯

Database IDs

• CAS Number: 10333-68-3
• MDL Number: MFCD00051645
• Beilstein Number: 1343920
• PubChem SID: 162068135
• PubChem CID: 728521

CALCULATED PROPERTIES

• Acid pKa: 3.6647277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75946915
• LogD (pH = 7.4): -0.7269939
• Log P: 2.5923474
• Molar Refractivity: 63.0666 cm^3
• Polarizability: 20.6374 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106°C; 102-106°C
• Partition Coefficient: 2.56

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 99%