1,1,2,3,3,4,4-heptafluorobut-1-ene

• ChemBase ID: 6519
• Molecular Formular: C4HF7
• Molecular Mass: 182.0395624
• Monoisotopic Mass: 181.99664757
• SMILES: C(C(F)F)(C(=C(F)F)F)(F)F
• Canonical SMILES: FC(=C(C(C(F)F)(F)F)F)F
• InChI: InChI=1S/C4HF7/c5-1(2(6)7)4(10,11)3(8)9/h3H
• InChIKey: NUPBXTZOBYEVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,3,3,4,4-heptafluorobut-1-ene
• IUPAC Traditional name: 1,1,2,3,3,4,4-heptafluorobut-1-ene
• Synonyms: 1,1,2,3,3,4,4-Heptafluoro-1-butene; 1H-Perfluorobut-1-ene; 1,1,2,3,3,4,4-Heptafluorobut-1-ene

Database IDs

• CAS Number: 680-54-6
• MDL Number: MFCD00155824
• PubChem SID: 160969826
• PubChem CID: 2774880

CALCULATED PROPERTIES

• Acid pKa: 19.97288
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0243235
• LogD (pH = 7.4): 2.0243235
• Log P: 2.0243235
• Molar Refractivity: 31.6175 cm^3
• Polarizability: 7.819001 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 21°C

Safety Information

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

Product Information

• Purity: 97%