6,7-diethoxy-3-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 310583
• Molecular Formular: C14H16O5
• Molecular Mass: 264.27384
• Monoisotopic Mass: 264.09977361
• SMILES: c1(oc2c(c1C)ccc(c2OCC)OCC)C(=O)O
• Canonical SMILES: CCOc1c(OCC)ccc2c1oc(c2C)C(=O)O
• InChI: InChI=1S/C14H16O5/c1-4-17-10-7-6-9-8(3)11(14(15)16)19-12(9)13(10)18-5-2/h6-7H,4-5H2,1-3H3,(H,15,16)
• InChIKey: KSMNICDRZDYPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-diethoxy-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 6,7-diethoxy-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 6,7-diethoxy-3-methyl-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 40713-26-6
• MDL Number: MFCD00510088

CALCULATED PROPERTIES

• Polarizability: 27.542795 Å^3
• Polar Surface Area: 68.9 Å^2
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13620089
• LogD (pH = 7.4): -0.85585463
• Log P: 2.621648
• Molar Refractivity: 69.4976 cm^3