4-(benzyloxy)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 271568
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: c12c(C(=O)CC1)cccc2OCc1ccccc1
• Canonical SMILES: O=C1CCc2c1cccc2OCc1ccccc1
• InChI: InChI=1S/C16H14O2/c17-15-10-9-14-13(15)7-4-8-16(14)18-11-12-5-2-1-3-6-12/h1-8H,9-11H2
• InChIKey: SHWDWAGEQXIWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-(benzyloxy)-2,3-dihydroinden-1-one
• Synonyms: 4-(benzyloxy)-2,3-dihydro-1H-inden-1-one

Database IDs

• MDL Number: MFCD18089392
• PubChem SID: 164327478
• PubChem CID: 13616192

CALCULATED PROPERTIES

• Acid pKa: 15.669952
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4033577
• LogD (pH = 7.4): 3.4033577
• Log P: 3.4033577
• Molar Refractivity: 70.8015 cm^3
• Polarizability: 27.292841 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 3.704

Product Information

• Purity: 95%