4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 114686
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c12c(OCC2=O)cc(cc1O)C
• Canonical SMILES: Cc1cc(O)c2c(c1)OCC2=O
• InChI: InChI=1S/C9H8O3/c1-5-2-6(10)9-7(11)4-12-8(9)3-5/h2-3,10H,4H2,1H3
• InChIKey: SKTYUPHFRCASKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 4-hydroxy-6-methyl-2H-1-benzofuran-3-one
• Synonyms: 4-Hydroxy-6-methyl-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD09259072
• PubChem SID: 162099584
• PubChem CID: 24278917

CALCULATED PROPERTIES

• Acid pKa: 7.8284154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9323776
• LogD (pH = 7.4): 1.7962983
• Log P: 1.9344071
• Molar Refractivity: 43.387 cm^3
• Polarizability: 16.405144 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.297

Product Information

• Purity: 95+%