7-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 269675
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: c12c(C(=O)CO1)cccc2C
• Canonical SMILES: O=C1COc2c1cccc2C
• InChI: InChI=1S/C9H8O2/c1-6-3-2-4-7-8(10)5-11-9(6)7/h2-4H,5H2,1H3
• InChIKey: FRLLIMIJMRLFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 7-methyl-2H-1-benzofuran-3-one
• Synonyms: 7-methyl-2,3-dihydro-1-benzofuran-3-one

Database IDs

• MDL Number: MFCD11137731
• PubChem SID: 164325585
• PubChem CID: 12632

CALCULATED PROPERTIES

• Acid pKa: 8.204323
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5871166
• LogD (pH = 7.4): 1.5247624
• Log P: 1.5879725
• Molar Refractivity: 41.4061 cm^3
• Polarizability: 15.774038 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.857

Product Information

• Purity: 95%