6-(benzyloxy)-1,2,3,4-tetrahydronaphthalen-2-one

• ChemBase ID: 811231
• Molecular Formular: C17H16O2
• Molecular Mass: 252.30774
• Monoisotopic Mass: 252.11502975
• SMILES: c1cc2c(cc1OCc1ccccc1)CCC(=O)C2
• Canonical SMILES: O=C1CCc2c(C1)ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C17H16O2/c18-16-8-6-15-11-17(9-7-14(15)10-16)19-12-13-4-2-1-3-5-13/h1-5,7,9,11H,6,8,10,12H2
• InChIKey: XOEULYUMMUDOSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 6-(benzyloxy)-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 6-BENZYLOXY-3,4-DIHYDRO-1H-NAPHTHALEN-2-ONE

Database IDs

• CAS Number: 885280-42-2

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.401157
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8130841
• LogD (pH = 7.4): 3.8130841
• Log P: 3.8130841
• Molar Refractivity: 75.2574 cm^3
• Polarizability: 29.15679 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Purity: 98%