5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one

• ChemBase ID: 99164
• Molecular Formular: C6H4F6O
• Molecular Mass: 206.0857792
• Monoisotopic Mass: 206.01663407
• SMILES: FC(C(=CC(=O)C)C(F)(F)F)(F)F
• Canonical SMILES: CC(=O)C=C(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H4F6O/c1-3(13)2-4(5(7,8)9)6(10,11)12/h2H,1H3
• InChIKey: NXASNTUMEFAWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one
• IUPAC Traditional name: 5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one
• Synonyms: 4,4-Bis(trifluoromethyl)but-3-en-2-one; 4-Oxo-1,1,1-trifluoro-2-(trifluoromethyl)pent-2-ene; 5,5,5-Trifluoro-4-(trifluoromethyl)pent-3-en-2-one 97+%

Database IDs

• CAS Number: 1422-36-2
• MDL Number: MFCD09763630
• PubChem SID: 162085455
• PubChem CID: 11481145

CALCULATED PROPERTIES

• Acid pKa: 18.468601
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2214231
• LogD (pH = 7.4): 2.2214231
• Log P: 2.2214231
• Molar Refractivity: 32.663 cm^3
• Polarizability: 11.255809 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68°C/135mm
• Flash Point: 59°C
• Density: 1.4102
• Refractive Index: 1.3330

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold