1-[4-(4-methoxyphenyl)phenyl]ethan-1-one

• ChemBase ID: 91676
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O=C(c1ccc(cc1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H14O2/c1-11(16)12-3-5-13(6-4-12)14-7-9-15(17-2)10-8-14/h3-10H,1-2H3
• InChIKey: AITDOOYSOAAUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methoxyphenyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-methoxyphenyl)phenyl]ethanone
• Synonyms: 1-(4'-Methoxybiphenyl-4-yl)ethan-1-one; 4-Acetyl-4'-methoxybiphenyl

Database IDs

• CAS Number: 13021-18-6
• MDL Number: MFCD00438868
• PubChem SID: 162078375
• PubChem CID: 301557

CALCULATED PROPERTIES

• Acid pKa: 16.104748
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0204475
• LogD (pH = 7.4): 3.0204475
• Log P: 3.0204475
• Molar Refractivity: 68.0602 cm^3
• Polarizability: 27.592644 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant