hexafluorobuta-1,3-diene

• ChemBase ID: 97490
• Molecular Formular: C4F6
• Molecular Mass: 162.0332192
• Monoisotopic Mass: 161.99041932
• SMILES: FC(=C(C(=C(F)F)F)F)F
• Canonical SMILES: FC(=C(F)F)C(=C(F)F)F
• InChI: InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10
• InChIKey: LGPPATCNSOSOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexafluorobuta-1,3-diene
• IUPAC Traditional name: hexafluorobuta-1,3-diene
• Synonyms: HEXAFLUOROBUTADIENE-1,3; Hexafluorobuta-1,3-diene; Perfluorobuta-1,3-diene 97%

Database IDs

• CAS Number: 685-63-2
• EC Number: 211-681-0
• MDL Number: MFCD00039273
• PubChem SID: 162084097
• PubChem CID: 69636

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5431651
• LogD (pH = 7.4): 1.5431651
• Log P: 1.5431651
• Molar Refractivity: 42.8092 cm^3
• Polarizability: 7.4278183 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -132.1°C
• Boiling Point: 6°C
• Density: 1.553
• Refractive Index: 1.378

Safety Information

• Storage Warning: Flammable/Toxic/Corrosive
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05221990

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC4650

Cylinder - 1/4" NPT connection