2-(1-benzofuran-3-yl)acetic acid

• ChemBase ID: 92494
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: o1cc(c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1cccc2
• InChI: InChI=1S/C10H8O3/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)
• InChIKey: QWMVFCMIUUHJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: 1-benzofuran-3-ylacetic acid
• Synonyms: benzo[b]furan-3-ylacetic acid; 2-(Benzofuran-3-yl)acetic acid; Benzo[b]furan-3-ylacetic acid 97%

Database IDs

• CAS Number: 64175-51-5
• MDL Number: MFCD04114279
• PubChem SID: 162079192
• PubChem CID: 2762940

CALCULATED PROPERTIES

• Acid pKa: 4.5894527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8102831
• LogD (pH = 7.4): -0.9651818
• Log P: 1.7701175
• Molar Refractivity: 46.2067 cm^3
• Polarizability: 18.891188 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

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%; 97%