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

• ChemBase ID: 265889
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1(oc2c(c1)cccc2C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C10H8O3/c1-6-3-2-4-7-5-8(10(11)12)13-9(6)7/h2-5H,1H3,(H,11,12)
• InChIKey: ZGVCUDGNUWNJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17349-64-3
• MDL Number: MFCD11574543
• PubChem SID: 164321799
• PubChem CID: 20303968

CALCULATED PROPERTIES

• Acid pKa: 3.1217988
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12701823
• LogD (pH = 7.4): -1.2348425
• Log P: 2.2233746
• Molar Refractivity: 47.074 cm^3
• Polarizability: 18.803019 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.944

Product Information

• Purity: 95%