4,4,4-trifluoro-3-hydroxy-1-phenyl-3-(trifluoromethyl)butan-1-one

• ChemBase ID: 95105
• Molecular Formular: C11H8F6O2
• Molecular Mass: 286.1704392
• Monoisotopic Mass: 286.04284882
• SMILES: O=C(c1ccccc1)CC(C(F)(F)F)(O)C(F)(F)F
• Canonical SMILES: O=C(c1ccccc1)CC(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C11H8F6O2/c12-10(13,14)9(19,11(15,16)17)6-8(18)7-4-2-1-3-5-7/h1-5,19H,6H2
• InChIKey: VRLJBWKYHRJXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-(trifluoromethyl)butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-(trifluoromethyl)butan-1-one
• Synonyms: 3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butyrophenone; 2-(2-Oxo-2-phenylethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol; 3-Hydroxy-1-phenyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-one

Database IDs

• CAS Number: 731-00-0
• MDL Number: MFCD08741390
• PubChem SID: 162081755
• PubChem CID: 11822231

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 1.6568265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2574422
• LogD (pH = 7.4): -0.5659102
• Log P: 2.8443863
• Molar Refractivity: 53.3224 cm^3
• Polarizability: 19.419737 Å^3

PROPERTIES

Physical Property

• Melting Point: 55-60°C
• Boiling Point: 87-90°C/7mm
• Refractive Index: 1.4537

Safety Information

• Storage Warning: Harmful/Irritant