(2E)-octafluorobut-2-ene

• ChemBase ID: 8827
• Molecular Formular: C4F8
• Molecular Mass: 200.0300256
• Monoisotopic Mass: 199.98722576
• SMILES: C(=C(\C(F)(F)F)/F)(/C(F)(F)F)\F
• Canonical SMILES: F/C(=C(\C(F)(F)F)/F)/C(F)(F)F
• InChI: InChI=1S/C4F8/c5-1(3(7,8)9)2(6)4(10,11)12/b2-1+
• InChIKey: WSJULBMCKQTTIG-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-octafluorobut-2-ene; octafluorobut-2-ene
• IUPAC Traditional name: (2E)-octafluorobut-2-ene; octafluoro-2-butene
• Synonyms: Octafluoro-2-butene; Octafluorobut-2-ene; 1,1,1,2,3,4,4,4-Octafluorobut-2-ene; Perfluorobut-2-ene (FC-1318my) 97%

Database IDs

• CAS Number: 360-89-4
• MDL Number: MFCD00063678
• PubChem SID: 160972134
• PubChem CID: 2775851

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1597738
• LogD (pH = 7.4): 2.1597738
• Log P: 2.1597738
• Molar Refractivity: 23.4434 cm^3
• Polarizability: 7.9976835 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -136 to -134°C
• Boiling Point: 1.2°C
• Density: 1.5297

Safety Information

• Storage Warning: GAS; Harmful/Irritant
• TSCA Listed: true

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC5904

Mixture of cis/trans isomers; major impurity is cis/trans-2H-heptafluoro-2-butene. Cylinder - 1/4" NPT connection