1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol

• ChemBase ID: 11805
• Molecular Formular: C6H6F6O
• Molecular Mass: 208.1016592
• Monoisotopic Mass: 208.03228413
• SMILES: C(C(C(F)(F)F)(O)CC=C)(F)(F)F
• Canonical SMILES: C=CCC(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C6H6F6O/c1-2-3-4(13,5(7,8)9)6(10,11)12/h2,13H,1,3H2
• InChIKey: VHSCQANAKTXZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol
• Synonyms: 2-(Allyl)hexafluoroisopropanol; 1,1,1-Trifluoro-2-(trifluoromethyl)pent-4-en-2-ol; 2-Allylhexafluoroisopropanol 97%

Database IDs

• CAS Number: 646-97-9
• MDL Number: MFCD03092986
• PubChem SID: 160975112
• PubChem CID: 328870

CALCULATED PROPERTIES

• Acid pKa: 7.92817
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3934464
• LogD (pH = 7.4): 2.2824633
• Log P: 2.3950622
• Molar Refractivity: 32.639 cm^3
• Polarizability: 11.7376 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42.8°C/68mm; 43°C/68mm

Safety Information

• Storage Warning: Irritant; LACHRYMATOR, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 99%