2-chloro-1,2-bis(4-methylphenyl)ethan-1-one

• ChemBase ID: 229339
• Molecular Formular: C16H15ClO
• Molecular Mass: 258.7427
• Monoisotopic Mass: 258.08114278
• SMILES: C(=O)(C(c1ccc(cc1)C)Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)C(c1ccc(cc1)C)Cl
• InChI: InChI=1S/C16H15ClO/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3
• InChIKey: NNLSZLIKQWMSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,2-bis(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1,2-bis(4-methylphenyl)ethanone
• Synonyms: 2-Chloro-1,2-di-p-tolyl-ethanone

Database IDs

• CAS Number: 71193-32-3
• MDL Number: MFCD03970393
• PubChem SID: 164285249
• PubChem CID: 3859938

CALCULATED PROPERTIES

• Acid pKa: 15.299354
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0315094
• LogD (pH = 7.4): 5.0315094
• Log P: 5.0315094
• Molar Refractivity: 75.6543 cm^3
• Polarizability: 29.005024 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 4.66

Product Information

• Purity: 95%