3,3,4,4-tetrafluorobutan-2-one

• ChemBase ID: 8073
• Molecular Formular: C4H4F4O
• Molecular Mass: 144.0675728
• Monoisotopic Mass: 144.01982763
• SMILES: O=C(C(C(F)F)(F)F)C
• Canonical SMILES: FC(C(C(=O)C)(F)F)F
• InChI: InChI=1S/C4H4F4O/c1-2(9)4(7,8)3(5)6/h3H,1H3
• InChIKey: LXHNMFBSYHBCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4-tetrafluorobutan-2-one
• IUPAC Traditional name: 3,3,4,4-tetrafluorobutan-2-one
• Synonyms: 3,3,4,4-Tetrafluorobuta-2-one; 1,1,2,2-Tetrafluoro-3-butanone

Database IDs

• CAS Number: 679-97-0
• MDL Number: MFCD00155923
• PubChem SID: 160971380
• PubChem CID: 2782589

CALCULATED PROPERTIES

• Acid pKa: 14.591587
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4504907
• LogD (pH = 7.4): 1.4504906
• Log P: 1.4504907
• Molar Refractivity: 20.9833 cm^3
• Polarizability: 7.9707074 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-64°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%