2-(2-chlorophenyl)-1-phenylethan-1-one

• ChemBase ID: 265633
• Molecular Formular: C14H11ClO
• Molecular Mass: 230.68954
• Monoisotopic Mass: 230.04984265
• SMILES: C(=O)(Cc1c(Cl)cccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C14H11ClO/c15-13-9-5-4-8-12(13)10-14(16)11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: AMQKCOCKRZUDKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-1-phenylethanone
• Synonyms: 2-(2-chlorophenyl)-1-phenylethan-1-one

Database IDs

• MDL Number: MFCD00666865
• PubChem SID: 164321543
• PubChem CID: 93681

CALCULATED PROPERTIES

• Acid pKa: 13.334738
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9692779
• LogD (pH = 7.4): 3.9692774
• Log P: 3.9692779
• Molar Refractivity: 65.9875 cm^3
• Polarizability: 25.522331 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 4.062

Product Information

• Purity: 95%