2-(6-hydroxy-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 234564
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c1(c2c(oc1)cc(cc2)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1ccc(c2)O
• InChI: InChI=1S/C10H8O4/c11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h1-2,4-5,11H,3H2,(H,12,13)
• InChIKey: ZEMXZWJZCWCPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxy-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (6-hydroxy-1-benzofuran-3-yl)acetic acid
• Synonyms: (6-hydroxy-1-benzofuran-3-yl)acetic acid; 2-(6-Hydroxybenzofuran-3-yl)acetic acid

Database IDs

• CAS Number: 69716-04-7
• MDL Number: MFCD05273635
• PubChem SID: 164290474
• PubChem CID: 2110915

CALCULATED PROPERTIES

• Acid pKa: 4.2180176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16480494
• LogD (pH = 7.4): -1.5626985
• Log P: 1.4665521
• Molar Refractivity: 48.1876 cm^3
• Polarizability: 19.509825 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.307

Product Information

• Purity: 95%; 95+%