1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one

• ChemBase ID: 244737
• Molecular Formular: C9H6ClF3O
• Molecular Mass: 222.5915496
• Monoisotopic Mass: 222.00592715
• SMILES: C(CC(=O)c1ccc(cc1)Cl)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CC(F)(F)F
• InChI: InChI=1S/C9H6ClF3O/c10-7-3-1-6(2-4-7)8(14)5-9(11,12)13/h1-4H,5H2
• InChIKey: PLTVOBWRGAWZOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one
• Synonyms: 1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one

Database IDs

• MDL Number: MFCD11210611
• PubChem SID: 164300647
• PubChem CID: 11031469

CALCULATED PROPERTIES

• Acid pKa: 9.819058
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1998801
• LogD (pH = 7.4): 3.1982505
• Log P: 3.1999009
• Molar Refractivity: 46.825 cm^3
• Polarizability: 17.255732 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.663

Product Information

• Purity: 95%