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

• ChemBase ID: 798069
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: C1(=O)OCc2cc(ccc12)C
• Canonical SMILES: Cc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C9H8O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2-4H,5H2,1H3
• InChIKey: BXAHGSPNVLQIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 5-methyl-3H-2-benzofuran-1-one
• Synonyms: 5-Methyl-3H-isobenzofuran-1-one

Database IDs

• CAS Number: 54120-64-8

CALCULATED PROPERTIES

• Acid pKa: 14.05771
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0413716
• LogD (pH = 7.4): 2.0413713
• Log P: 2.0413716
• Molar Refractivity: 41.6791 cm^3
• Polarizability: 15.775593 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%