1-[4-(4-methylphenyl)phenoxy]propan-2-one

• ChemBase ID: 311836
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: c1(c2ccc(cc2)C)ccc(OCC(=O)C)cc1
• Canonical SMILES: CC(=O)COc1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C16H16O2/c1-12-3-5-14(6-4-12)15-7-9-16(10-8-15)18-11-13(2)17/h3-10H,11H2,1-2H3
• InChIKey: WFXFYYHWZHAGIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methylphenyl)phenoxy]propan-2-one
• IUPAC Traditional name: 1-[4-(4-methylphenyl)phenoxy]propan-2-one
• Synonyms: 1-[(4'-methylbiphenyl-4-yl)oxy]acetone

Database IDs

• CAS Number: 449737-01-3
• MDL Number: MFCD02969029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7838302
• LogD (pH = 7.4): 3.7838302
• Log P: 3.7838302
• Molar Refractivity: 72.3343 cm^3
• Polarizability: 29.377485 Å^3
• Polar Surface Area: 26.3 Å^2