1-[2-(4-methoxyphenyl)phenyl]ethan-1-one

• ChemBase ID: 91670
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O(c1ccc(cc1)c1c(cccc1)C(=O)C)C
• Canonical SMILES: COc1ccc(cc1)c1ccccc1C(=O)C
• InChI: InChI=1S/C15H14O2/c1-11(16)14-5-3-4-6-15(14)12-7-9-13(17-2)10-8-12/h3-10H,1-2H3
• InChIKey: RZWZMAGUDRTXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)phenyl]ethanone
• Synonyms: 1-(4'-Methoxy-[1,1'-biphenyl]-2-yl)ethan-1-one

Database IDs

• CAS Number: 192865-43-7
• MDL Number: MFCD04039102
• PubChem SID: 162078369
• PubChem CID: 4321389

CALCULATED PROPERTIES

• Acid pKa: 15.933644
• 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: 27.59601 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant