(2Z)-1,1,1,2,4,4,4-heptafluorobut-2-ene

• ChemBase ID: 6521
• Molecular Formular: C4HF7
• Molecular Mass: 182.0395624
• Monoisotopic Mass: 181.99664757
• SMILES: C(=C\C(F)(F)F)(/C(F)(F)F)\F
• Canonical SMILES: F/C(=C\C(F)(F)F)/C(F)(F)F
• InChI: InChI=1S/C4HF7/c5-2(4(9,10)11)1-3(6,7)8/h1H/b2-1-
• InChIKey: YIFLMZOLKQBEBO-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-1,1,1,2,4,4,4-heptafluorobut-2-ene; 1,1,1,2,4,4,4-heptafluorobut-2-ene
• IUPAC Traditional name: (2Z)-1,1,1,2,4,4,4-heptafluorobut-2-ene; 1,1,1,2,4,4,4-heptafluorobut-2-ene
• Synonyms: 1,1,1,2,4,4,4-Heptafluoro-2-butene; 1,1,1,2,4,4,4-Heptafluorobut-2-ene; 3H-Heptafluorobut-2-ene 97%

Database IDs

• CAS Number: 760-42-9
• MDL Number: MFCD01320760
• PubChem SID: 160969828
• PubChem CID: 5708514

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3843534
• LogD (pH = 7.4): 2.3843534
• Log P: 2.3843534
• Molar Refractivity: 23.3156 cm^3
• Polarizability: 7.8171964 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 8°C
• Flash Point: none°C

Safety Information

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

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC4525

Synthon for hexafluoro-2-butyne:R.Chambers & A.Roche, J.Fluorine Chem., 1996, 79, 139. Cylinder - 1/4'' NPT connection, Mixture of E/Z isomers