(2E)-4,4,5,5,6,6,6-heptafluorohex-2-ene

• ChemBase ID: 11970
• Molecular Formular: C6H5F7
• Molecular Mass: 210.0927224
• Monoisotopic Mass: 210.0279477
• SMILES: C/C=C/C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: C/C=C/C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H5F7/c1-2-3-4(7,8)5(9,10)6(11,12)13/h2-3H,1H3/b3-2+
• InChIKey: HVOUHYGSLBPLGT-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4,4,5,5,6,6,6-heptafluorohex-2-ene; 4,4,5,5,6,6,6-heptafluorohex-2-ene
• IUPAC Traditional name: (2E)-4,4,5,5,6,6,6-heptafluorohex-2-ene; 4,4,5,5,6,6,6-heptafluorohex-2-ene
• Synonyms: 4,4,5,5,6,6,6-Heptafluoro-2-hexene; 4,4,5,5,6,6,6-Heptafluorohex-2-ene 97%

Database IDs

• CAS Number: 355-95-3
• MDL Number: MFCD00155827
• PubChem SID: 160975277
• PubChem CID: 5708518

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6457915
• LogD (pH = 7.4): 3.6457915
• Log P: 3.6457915
• Molar Refractivity: 31.5913 cm^3
• Polarizability: 11.051694 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62°C/743mm

Safety Information

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

Product Information

• Purity: 97%