4-ethoxy-1-benzofuran-6-carboxylic acid

• ChemBase ID: 72117
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c12c(cc(C(=O)O)cc1OCC)occ2
• Canonical SMILES: CCOc1cc(cc2c1cco2)C(=O)O
• InChI: InChI=1S/C11H10O4/c1-2-14-9-5-7(11(12)13)6-10-8(9)3-4-15-10/h3-6H,2H2,1H3,(H,12,13)
• InChIKey: DTMFWJHGJJQFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-1-benzofuran-6-carboxylic acid
• IUPAC Traditional name: 4-ethoxy-1-benzofuran-6-carboxylic acid
• Synonyms: 4-Ethoxy-1-benzofuran-6-carboxylic acid

Database IDs

• PubChem SID: 162103986
• PubChem CID: 71299950

CALCULATED PROPERTIES

• Acid pKa: 3.5143373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.011202036
• LogD (pH = 7.4): -1.3819652
• Log P: 1.9890888
• Molar Refractivity: 53.3671 cm^3
• Polarizability: 21.400305 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT