1-[4-(trifluoromethyl)phenyl]propan-2-one

• ChemBase ID: 235677
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: C(c1ccc(CC(=O)C)cc1)(F)(F)F
• Canonical SMILES: CC(=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O/c1-7(14)6-8-2-4-9(5-3-8)10(11,12)13/h2-5H,6H2,1H3
• InChIKey: UIPDPUXNQIWJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]propan-2-one
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]propan-2-one
• Synonyms: 1-[4-(trifluoromethyl)phenyl]propan-2-one; 1-(4-(Trifluoromethyl)phenyl)propan-2-one

Database IDs

• CAS Number: 713-45-1
• MDL Number: MFCD00045104
• PubChem SID: 164291587
• PubChem CID: 12361092

CALCULATED PROPERTIES

• Acid pKa: 15.650074
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.818468
• LogD (pH = 7.4): 2.818468
• Log P: 2.818468
• Molar Refractivity: 46.8904 cm^3
• Polarizability: 17.057858 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.313

Product Information

• Purity: 95%; 95+%