4-methoxy-1-benzofuran-6-carboxylic acid

• ChemBase ID: 72116
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c12c(cc(C(=O)O)cc1OC)occ2
• Canonical SMILES: COc1cc(cc2c1cco2)C(=O)O
• InChI: InChI=1S/C10H8O4/c1-13-8-4-6(10(11)12)5-9-7(8)2-3-14-9/h2-5H,1H3,(H,11,12)
• InChIKey: RBOYKBFMOKKKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-benzofuran-6-carboxylic acid
• IUPAC Traditional name: 4-methoxy-1-benzofuran-6-carboxylic acid
• Synonyms: 4-Methoxy-1-benzofuran-6-carboxylic acid

Database IDs

• PubChem SID: 162104259
• PubChem CID: 57493870

CALCULATED PROPERTIES

• Acid pKa: 3.514935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34503096
• LogD (pH = 7.4): -1.7385905
• Log P: 1.6322808
• Molar Refractivity: 48.6185 cm^3
• Polarizability: 19.564167 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT