1-[3-(4-methoxyphenyl)phenyl]ethan-1-one

• ChemBase ID: 91671
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O=C(c1cccc(c1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H14O2/c1-11(16)13-4-3-5-14(10-13)12-6-8-15(17-2)9-7-12/h3-10H,1-2H3
• InChIKey: KDQCXCHDEAQCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methoxyphenyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(4-methoxyphenyl)phenyl]ethanone
• Synonyms: 1-(4'-Methoxy[1,1'-biphenyl]-3-yl)ethanone

Database IDs

• CAS Number: 182169-63-7
• MDL Number: MFCD04039103
• PubChem SID: 162078370
• PubChem CID: 5103630

CALCULATED PROPERTIES

• Acid pKa: 16.037502
• 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: 27.591906 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant