7-benzyl-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 797052
• Molecular Formular: C17H16O
• Molecular Mass: 236.30834
• Monoisotopic Mass: 236.12011513
• SMILES: c1(cc2c(cc1)CCCC2=O)Cc1ccccc1
• Canonical SMILES: O=C1CCCc2c1cc(cc2)Cc1ccccc1
• InChI: InChI=1S/C17H16O/c18-17-8-4-7-15-10-9-14(12-16(15)17)11-13-5-2-1-3-6-13/h1-3,5-6,9-10,12H,4,7-8,11H2
• InChIKey: COMXDBHMROJOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-benzyl-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 7-Benzyl-3,4-dihydronaphthalen-1(2H)-one

Database IDs

• CAS Number: 210972-11-5

CALCULATED PROPERTIES

• Acid pKa: 16.696535
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3729186
• LogD (pH = 7.4): 4.3729186
• Log P: 4.3729186
• Molar Refractivity: 74.0639 cm^3
• Polarizability: 28.421581 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%