1-[3-(2-chlorophenyl)phenyl]ethan-1-one

• ChemBase ID: 91591
• Molecular Formular: C14H11ClO
• Molecular Mass: 230.68954
• Monoisotopic Mass: 230.04984265
• SMILES: Clc1ccccc1c1cccc(c1)C(=O)C
• Canonical SMILES: Clc1ccccc1c1cccc(c1)C(=O)C
• InChI: InChI=1S/C14H11ClO/c1-10(16)11-5-4-6-12(9-11)13-7-2-3-8-14(13)15/h2-9H,1H3
• InChIKey: JYSZNJUGIIBJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-chlorophenyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(2-chlorophenyl)phenyl]ethanone
• Synonyms: 1-(2'-Chloro[1,1-biphenyl]-3-yl)ethanone

Database IDs

• MDL Number: MFCD04039058
• PubChem SID: 162078290
• PubChem CID: 5128577

CALCULATED PROPERTIES

• Acid pKa: 16.022295
• 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: 26.916819 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant