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

• ChemBase ID: 91672
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O=C(c1ccc(cc1)c1ccccc1OC)C
• Canonical SMILES: COc1ccccc1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H14O2/c1-11(16)12-7-9-13(10-8-12)14-5-3-4-6-15(14)17-2/h3-10H,1-2H3
• InChIKey: CYZUSSZNOUCUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04039104
• PubChem SID: 162078371
• PubChem CID: 4689160

CALCULATED PROPERTIES

• Acid pKa: 16.041065
• 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: 27.598373 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.888

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%