2-(1-benzofuran-2-yl)acetic acid

• ChemBase ID: 68877
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: o1c(cc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C10H8O3/c11-10(12)6-8-5-7-3-1-2-4-9(7)13-8/h1-5H,6H2,(H,11,12)
• InChIKey: ZYIXXVCNAOYWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)acetic acid
• IUPAC Traditional name: 1-benzofuran-2-ylacetic acid
• Synonyms: 2-Benzofuranacetic acid; 1-benzofuran-2-ylacetic acid

Database IDs

• CAS Number: 62119-70-4
• MDL Number: MFCD00052742
• PubChem SID: 162034607
• PubChem CID: 11105888

CALCULATED PROPERTIES

• Acid pKa: 4.566144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70952356
• LogD (pH = 7.4): -1.0646307
• Log P: 1.6901187
• Molar Refractivity: 46.0842 cm^3
• Polarizability: 18.89146 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.974

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%