4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-en-1-ol

• ChemBase ID: 98475
• Molecular Formular: C6H4F7IO
• Molecular Mass: 351.9886524
• Monoisotopic Mass: 351.91951029
• SMILES: OC/C(=C/C(C(C(F)(F)F)(F)F)(F)F)/I
• Canonical SMILES: OC/C(=C/C(C(C(F)(F)F)(F)F)(F)F)/I
• InChI: InChI=1S/C6H4F7IO/c7-4(8,1-3(14)2-15)5(9,10)6(11,12)13/h1,15H,2H2
• InChIKey: AAIXLNBYXIVUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-en-1-ol
• IUPAC Traditional name: 4,4,5,5,6,6,6-heptafluoro-2-iodohex-2-en-1-ol
• Synonyms: trans-4,4,5,5,6,6,6-Heptafluoro-2-iodohex-2-en-1-ol

Database IDs

• CAS Number: 92835-82-0
• MDL Number: MFCD01859600
• PubChem SID: 162084898
• PubChem CID: 5706480

CALCULATED PROPERTIES

• Acid pKa: 14.078235
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9266832
• LogD (pH = 7.4): 2.9266832
• Log P: 2.9266832
• Molar Refractivity: 46.6399 cm^3
• Polarizability: 17.42188 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65.5°C/3.4mm

Safety Information

• Storage Warning: Irritant