1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)ethan-1-one

• ChemBase ID: 263667
• Molecular Formular: C14H9Cl2FO
• Molecular Mass: 283.1250632
• Monoisotopic Mass: 282.00144849
• SMILES: C(=O)(c1cc(c(cc1)Cl)Cl)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H9Cl2FO/c15-12-5-4-10(8-13(12)16)14(18)7-9-2-1-3-11(17)6-9/h1-6,8H,7H2
• InChIKey: XRBJNIUNZTXPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)ethanone
• Synonyms: 1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD11546478
• PubChem SID: 164319577
• PubChem CID: 43344463

CALCULATED PROPERTIES

• Acid pKa: 13.351052
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7160244
• LogD (pH = 7.4): 4.716024
• Log P: 4.7160244
• Molar Refractivity: 71.0087 cm^3
• Polarizability: 27.125744 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 4.9

Product Information

• Purity: 95%