1,1,1,4,4,4-hexafluorobutane

• ChemBase ID: 6539
• Molecular Formular: C4H4F6
• Molecular Mass: 166.0649792
• Monoisotopic Mass: 166.02171945
• SMILES: C(CCC(F)(F)F)(F)(F)F
• Canonical SMILES: FC(CCC(F)(F)F)(F)F
• InChI: InChI=1S/C4H4F6/c5-3(6,7)1-2-4(8,9)10/h1-2H2
• InChIKey: CXIGIYYQHHRBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,4,4,4-hexafluorobutane
• IUPAC Traditional name: 1,1,1,4,4,4-hexafluorobutane
• Synonyms: 1,1,1,4,4,4-Hexafluorobutane; 1,1,1,4,4,4-Hexafluorobutane 98%

Database IDs

• CAS Number: 407-59-0
• MDL Number: MFCD00236686
• PubChem SID: 160969846
• PubChem CID: 67890

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6223238
• LogD (pH = 7.4): 2.6223238
• Log P: 2.6223238
• Molar Refractivity: 21.7728 cm^3
• Polarizability: 7.91019 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -53.7°C
• Boiling Point: 24.6°C; 25°C
• Density: 1.37
• Refractive Index: 1.2732

Safety Information

• Storage Warning: Flammable; GAS
• TSCA Listed: false

Product Information

• Purity: 98%

DETAILS

Apollo Scientific Ltd - PC4652

Cylinder - 1/4" NPT connection