1-(4-methoxy-3-phenylphenyl)ethan-1-one

• ChemBase ID: 255935
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1(cc(C(=O)C)ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1c1ccccc1)C(=O)C
• InChI: InChI=1S/C15H14O2/c1-11(16)13-8-9-15(17-2)14(10-13)12-6-4-3-5-7-12/h3-10H,1-2H3
• InChIKey: CDAYYHVTEXXQJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxy-3-phenylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-methoxy-3-phenylphenyl)ethanone
• Synonyms: 1-(6-methoxy-1,1'-biphenyl-3-yl)ethanone

Database IDs

• MDL Number: MFCD09042414
• PubChem SID: 164311845
• PubChem CID: 16768795

CALCULATED PROPERTIES

• Acid pKa: 16.233576
• 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: 27.5974 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.129

Product Information

• Purity: 95%