5-methoxy-1-benzofuran-2-carboxylic acid

• ChemBase ID: 7806
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c12c(oc(c1)C(=O)O)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(o2)C(=O)O
• InChI: InChI=1S/C10H8O4/c1-13-7-2-3-8-6(4-7)5-9(14-8)10(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: XZELWEMGWISCTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-methoxy-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Methoxybenzofuran-2-carboxylic acid

Database IDs

• CAS Number: 10242-08-7
• MDL Number: MFCD00079771
• PubChem SID: 160971113
• PubChem CID: 288638

CALCULATED PROPERTIES

• Acid pKa: 3.103027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8155429
• LogD (pH = 7.4): -1.9087238
• Log P: 1.552282
• Molar Refractivity: 48.496 cm^3
• Polarizability: 19.569515 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-214°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%