2-(2,4-dichlorophenyl)-1-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 272074
• Molecular Formular: C14H9Cl2FO
• Molecular Mass: 283.1250632
• Monoisotopic Mass: 282.00144849
• SMILES: C(=O)(Cc1c(cc(cc1)Cl)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H9Cl2FO/c15-11-4-1-10(13(16)8-11)7-14(18)9-2-5-12(17)6-3-9/h1-6,8H,7H2
• InChIKey: HQRPQALOBUEZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)-1-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)-1-(4-fluorophenyl)ethanone
• Synonyms: 2-(2,4-dichlorophenyl)-1-(4-fluorophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD12723562
• PubChem SID: 164327984
• PubChem CID: 13816025

CALCULATED PROPERTIES

• Acid pKa: 12.847483
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7160244
• LogD (pH = 7.4): 4.716023
• Log P: 4.7160244
• Molar Refractivity: 71.0087 cm^3
• Polarizability: 27.094835 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 4.994

Product Information

• Purity: 95%