2-(4-chlorophenyl)-1-phenylethan-1-one

• ChemBase ID: 252684
• Molecular Formular: C14H11ClO
• Molecular Mass: 230.68954
• Monoisotopic Mass: 230.04984265
• SMILES: C(=O)(Cc1ccc(Cl)cc1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)c1ccccc1
• InChI: InChI=1S/C14H11ClO/c15-13-8-6-11(7-9-13)10-14(16)12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: HGIDMJOUQKOWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-1-phenylethanone
• Synonyms: 2-(4-chlorophenyl)-1-phenylethanone

Database IDs

• CAS Number: 6332-83-8
• MDL Number: MFCD02260686
• PubChem SID: 164308594
• PubChem CID: 95829

CALCULATED PROPERTIES

• Acid pKa: 15.148499
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9692779
• LogD (pH = 7.4): 3.9692779
• Log P: 3.9692779
• Molar Refractivity: 65.9875 cm^3
• Polarizability: 25.51862 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 4.062

Product Information

• Purity: 95%; 98%