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

• ChemBase ID: 82990
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: o1cc(c2c1cc(cc2)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)occ2CC(=O)O
• InChI: InChI=1S/C11H10O4/c1-14-8-2-3-9-7(4-11(12)13)6-15-10(9)5-8/h2-3,5-6H,4H2,1H3,(H,12,13)
• InChIKey: QCXJFLREQGIACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (6-methoxy-1-benzofuran-3-yl)acetic acid
• Synonyms: 2-(6-methoxy-1-benzofuran-3-yl)acetic acid; 3-(Carboxymethyl)-6-methoxybenzo[b]furan; (6-Methoxybenzo[b]furan-3-yl)acetic acid 97%

Database IDs

• CAS Number: 69716-05-8
• MDL Number: MFCD02677734
• PubChem SID: 162070109
• PubChem CID: 736818

CALCULATED PROPERTIES

• Acid pKa: 4.340537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42574522
• LogD (pH = 7.4): -1.3206663
• Log P: 1.6124462
• Molar Refractivity: 52.6699 cm^3
• Polarizability: 21.416258 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%