3,3,3-trifluoro-1-phenylpropan-1-one

• ChemBase ID: 258534
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: C(CC(=O)c1ccccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccccc1)CC(F)(F)F
• InChI: InChI=1S/C9H7F3O/c10-9(11,12)6-8(13)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: LBWMQVOHFPLVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-phenylpropan-1-one
• IUPAC Traditional name: 3,3,3-trifluoro-1-phenylpropan-1-one
• Synonyms: 3,3,3-trifluoro-1-phenylpropan-1-one

Database IDs

• CAS Number: 709-21-7
• MDL Number: MFCD00514585
• PubChem SID: 164314444
• PubChem CID: 9834155

CALCULATED PROPERTIES

• Acid pKa: 9.86196
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5958374
• LogD (pH = 7.4): 2.5943608
• Log P: 2.5958562
• Molar Refractivity: 42.0202 cm^3
• Polarizability: 15.2583475 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 2.869

Product Information

• Purity: 95%