3-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 11396
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1(c2cc(C(=O)O)ccc2)cccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1cccc1
• InChI: InChI=1S/C11H9NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,(H,13,14)
• InChIKey: PODFNQCZFHLJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(pyrrol-1-yl)benzoic acid
• Synonyms: 3-Pyrrol-1-yl-benzoic acid; 1-(3-Carboxyphenyl)-1H-pyrrole; 3-(1H-Pyrrol-1-yl)benzoic acid 97%; 3-(1H-pyrrol-1-yl)benzoic acid

Database IDs

• CAS Number: 61471-45-2
• MDL Number: MFCD02656610
• PubChem SID: 160974703
• PubChem CID: 736537

CALCULATED PROPERTIES

• Acid pKa: 3.9722638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0562189
• LogD (pH = 7.4): -0.58241475
• Log P: 2.5923474
• Molar Refractivity: 63.0666 cm^3
• Polarizability: 20.631481 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 268-270°C
• Partition Coefficient: 2.599
• Hydrophobicity(logP): 3.009

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%