phenyl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone

• ChemBase ID: 241802
• Molecular Formular: C17H16O
• Molecular Mass: 236.30834
• Monoisotopic Mass: 236.12011513
• SMILES: C1(C(=O)c2ccccc2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(C1CCCc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C17H16O/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-5,7-9,11,16H,6,10,12H2
• InChIKey: PBOUTGGNTILOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
• IUPAC Traditional name: phenyl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
• Synonyms: phenyl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone

Database IDs

• MDL Number: MFCD17116599
• PubChem SID: 164297712
• PubChem CID: 10421625

CALCULATED PROPERTIES

• Acid pKa: 16.766794
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4024835
• LogD (pH = 7.4): 4.4024835
• Log P: 4.4024835
• Molar Refractivity: 73.5972 cm^3
• Polarizability: 28.42268 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.322

Product Information

• Purity: 95%