(2E)-1,1,1,4,4,4-hexafluorobut-2-ene

• ChemBase ID: 6541
• Molecular Formular: C4H2F6
• Molecular Mass: 164.0490992
• Monoisotopic Mass: 164.00606938
• SMILES: C(F)(F)(F)/C=C/C(F)(F)F
• Canonical SMILES: FC(/C=C/C(F)(F)F)(F)F
• InChI: InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1+
• InChIKey: NLOLSXYRJFEOTA-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1,1,1,4,4,4-hexafluorobut-2-ene; 1,1,1,4,4,4-hexafluorobut-2-ene
• IUPAC Traditional name: (2E)-1,1,1,4,4,4-hexafluorobut-2-ene; 1,1,1,4,4,4-hexafluorobut-2-ene
• Synonyms: 1,1,1,4,4,4-Hexafluoro-2-butene; (2E)-1,1,1,4,4,4-Hexafluorobut-2-ene; (Z)-1,1,1,4,4,4-Hexafluorobut-2-ene

Database IDs

• CAS Number: 692-49-9; 66711-86-2; 407-60-3
• MDL Number: MFCD00798134
• PubChem SID: 160969848
• PubChem CID: 5708528

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.608933
• LogD (pH = 7.4): 2.608933
• Log P: 2.608933
• Molar Refractivity: 23.1878 cm^3
• Polarizability: 7.6577 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 8.5°C

Safety Information

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

DETAILS

Apollo Scientific Ltd - PC2301

Cylinder - 1/4" NPT connection