1,1,1,4,4,4-hexafluorobutan-2-one

• ChemBase ID: 100379
• Molecular Formular: C4H2F6O
• Molecular Mass: 180.0484992
• Monoisotopic Mass: 180.000984
• SMILES: O=C(C(F)(F)F)CC(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(F)(F)F
• InChI: InChI=1S/C4H2F6O/c5-3(6,7)1-2(11)4(8,9)10/h1H2
• InChIKey: WRTVISAIMBSMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,4,4,4-hexafluorobutan-2-one
• IUPAC Traditional name: 1,1,1,4,4,4-hexafluorobutan-2-one
• Synonyms: 1,1,1,4,4,4-Hexafluorobutan-2-one

Database IDs

• CAS Number: 400-49-7
• MDL Number: MFCD08460488
• PubChem SID: 162086915
• PubChem CID: 3013875

CALCULATED PROPERTIES

• Acid pKa: 7.010474
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2903767
• LogD (pH = 7.4): 1.7661932
• Log P: 2.3035715
• Molar Refractivity: 22.7644 cm^3
• Polarizability: 8.231981 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -56°C
• Density: 1.556
• Refractive Index: 1.282

Safety Information

• Storage Warning: Irritant