6-(benzyloxy)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 260755
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: c12c(OCC1=O)cc(OCc1ccccc1)cc2
• Canonical SMILES: O=C1COc2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C15H12O3/c16-14-10-18-15-8-12(6-7-13(14)15)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2
• InChIKey: BJHOIWIKUDSVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6-(benzyloxy)-2H-1-benzofuran-3-one
• Synonyms: 6-(benzyloxy)-2,3-dihydro-1-benzofuran-3-one

Database IDs

• MDL Number: MFCD10696200
• PubChem SID: 164316665
• PubChem CID: 10633774

CALCULATED PROPERTIES

• Acid pKa: 8.3311825
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6407137
• LogD (pH = 7.4): 2.593303
• Log P: 2.641353
• Molar Refractivity: 67.4407 cm^3
• Polarizability: 26.11448 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.154

Product Information

• Purity: 95%; 98%