2-methyl-1-benzofuran-7-carboxylic acid

• ChemBase ID: 307293
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c12c(C(=O)O)cccc2cc(o1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)O
• InChI: InChI=1S/C10H8O3/c1-6-5-7-3-2-4-8(10(11)12)9(7)13-6/h2-5H,1H3,(H,11,12)
• InChIKey: CEBDXRXVGUQZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-benzofuran-7-carboxylic acid
• IUPAC Traditional name: 2-methyl-1-benzofuran-7-carboxylic acid
• Synonyms: 2-methyl-1-benzofuran-7-carboxylic acid

Database IDs

• CAS Number: 31457-07-5
• MDL Number: MFCD03426824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.76119065
• LogD (pH = 7.4): -0.9764157
• Log P: 1.9895134
• Molar Refractivity: 47.305 cm^3
• Polarizability: 18.795942 Å^3
• Polar Surface Area: 50.44 Å^2