2-(4-chlorophenyl)-1-(4-ethoxyphenyl)ethan-1-one

• ChemBase ID: 245053
• Molecular Formular: C16H15ClO2
• Molecular Mass: 274.7421
• Monoisotopic Mass: 274.0760574
• SMILES: C(=O)(c1ccc(cc1)OCC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCOc1ccc(cc1)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H15ClO2/c1-2-19-15-9-5-13(6-10-15)16(18)11-12-3-7-14(17)8-4-12/h3-10H,2,11H2,1H3
• InChIKey: GHBKJYWFUXFNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1-(4-ethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-1-(4-ethoxyphenyl)ethanone
• Synonyms: 2-(4-chlorophenyl)-1-(4-ethoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD12653596
• PubChem SID: 164300963
• PubChem CID: 14744780

CALCULATED PROPERTIES

• Acid pKa: 15.666623
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1684146
• LogD (pH = 7.4): 4.1684146
• Log P: 4.1684146
• Molar Refractivity: 77.1993 cm^3
• Polarizability: 29.872053 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.811

Product Information

• Purity: 95%