6-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 30912
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1(oc2c(c1)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)oc(c2)C(=O)O
• InChI: InChI=1S/C10H8O3/c1-6-2-3-7-5-9(10(11)12)13-8(7)4-6/h2-5H,1H3,(H,11,12)
• InChIKey: STGSJLZWQHRTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 6-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 6-Methyl-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 50779-65-2
• MDL Number: MFCD08059102
• PubChem SID: 160994219
• PubChem CID: 20260945

CALCULATED PROPERTIES

• Acid pKa: 3.102302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14512253
• LogD (pH = 7.4): -1.2377368
• Log P: 2.2233746
• Molar Refractivity: 47.074 cm^3
• Polarizability: 18.80072 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false