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

• ChemBase ID: 803004
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: O1CC(=O)c2cc(ccc12)OCc1ccccc1
• Canonical SMILES: O=C1COc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C15H12O3/c16-14-10-18-15-7-6-12(8-13(14)15)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2
• InChIKey: YDRFLULTIBMXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 5-(benzyloxy)-2H-1-benzofuran-3-one
• Synonyms: 5-(BENZYLOXY)-1-BENZOFURAN-3(2H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 8.012118
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6400213
• LogD (pH = 7.4): 2.5465808
• Log P: 2.641353
• Molar Refractivity: 67.4407 cm^3
• Polarizability: 26.114164 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%