(2E)-4,4,5,5,6,6,6-heptafluorohex-2-en-1-ol

• ChemBase ID: 11972
• Molecular Formular: C6H5F7O
• Molecular Mass: 226.0921224
• Monoisotopic Mass: 226.02286232
• SMILES: FC(C(C(/C=C/CO)(F)F)(F)F)(F)F
• Canonical SMILES: OC/C=C/C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H5F7O/c7-4(8,2-1-3-14)5(9,10)6(11,12)13/h1-2,14H,3H2/b2-1+
• InChIKey: FJRYHIWIYHYOTE-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4,4,5,5,6,6,6-heptafluorohex-2-en-1-ol; 4,4,5,5,6,6,6-heptafluorohex-2-en-1-ol
• IUPAC Traditional name: (2E)-4,4,5,5,6,6,6-heptafluorohex-2-en-1-ol; 4,4,5,5,6,6,6-heptafluorohex-2-en-1-ol
• Synonyms: 4,4,5,5,6,6,6-Heptafluorohex-2-en-1-ol; 4,4,5,5,6,6,6-Heptafluorohex-2-en-1-ol 97%

Database IDs

• CAS Number: 679-03-8; 37759-88-9
• MDL Number: MFCD00155829
• PubChem SID: 160975279
• PubChem CID: 5708520

CALCULATED PROPERTIES

• Acid pKa: 15.609656
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3650203
• LogD (pH = 7.4): 2.3650203
• Log P: 2.3650203
• Molar Refractivity: 33.366 cm^3
• Polarizability: 11.831593 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-65.5°C/28mm; 80-81°C/37mm
• Density: 1.4729
• Refractive Index: 1.3383

Safety Information

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

Product Information

• Purity: 97%