4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol

• ChemBase ID: 99340
• Molecular Formular: C6H5F7O
• Molecular Mass: 226.0921224
• Monoisotopic Mass: 226.02286232
• SMILES: FC(C(C(F)(F)F)(F)/C=C/CO)(F)F
• Canonical SMILES: OC/C=C/C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6H5F7O/c7-4(2-1-3-14,5(8,9)10)6(11,12)13/h1-2,14H,3H2
• InChIKey: LJGTZTYTTFGFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol
• IUPAC Traditional name: 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol
• Synonyms: (2E)-1-Hydroxy-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-ene; (2E)-3-(Perfluoroisopropyl)prop-2-en-1-ol; (2E)-4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pent-2-en-1-ol 97%

Database IDs

• CAS Number: 83706-95-0
• MDL Number: MFCD09998188
• PubChem SID: 162085613
• PubChem CID: 5708735

CALCULATED PROPERTIES

• Acid pKa: 15.620412
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1033566
• LogD (pH = 7.4): 2.1033566
• Log P: 2.1033566
• Molar Refractivity: 33.6401 cm^3
• Polarizability: 11.834444 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54-55°C/34mm

Safety Information

• Storage Warning: Irritant