1-[4-(4-chlorophenyl)phenyl]ethan-1-one

• ChemBase ID: 91597
• Molecular Formular: C14H11ClO
• Molecular Mass: 230.68954
• Monoisotopic Mass: 230.04984265
• SMILES: O=C(c1ccc(cc1)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H11ClO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-9H,1H3
• InChIKey: NPGUSEJJJVVVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-chlorophenyl)phenyl]ethanone
• Synonyms: 1-(4'-Chlorobiphenyl-4-yl)ethanone; 4-Acetyl-4'-chlorobiphenyl

Database IDs

• CAS Number: 5002-07-3
• MDL Number: MFCD04039062
• PubChem SID: 162078296
• PubChem CID: 592569

CALCULATED PROPERTIES

• Acid pKa: 16.09155
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7821634
• LogD (pH = 7.4): 3.7821634
• Log P: 3.7821634
• Molar Refractivity: 66.4018 cm^3
• Polarizability: 26.906748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant