3,3,3-trifluoro-2-(trifluoromethyl)prop-1-ene

• ChemBase ID: 8889
• Molecular Formular: C4H2F6
• Molecular Mass: 164.0490992
• Monoisotopic Mass: 164.00606938
• SMILES: C=C(C(F)(F)F)C(F)(F)F
• Canonical SMILES: C=C(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4H2F6/c1-2(3(5,6)7)4(8,9)10/h1H2
• InChIKey: QMIWYOZFFSLIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(trifluoromethyl)prop-1-ene
• IUPAC Traditional name: 3,3,3-trifluoro-2-(trifluoromethyl)prop-1-ene
• Synonyms: Hexafluoroisobutene; HFIB; 3,3,3-Trifluoro-2-(trifluoromethyl)prop-1-ene; 1H,1H-Hexafluoro(2-methylprop-1-ene)

Database IDs

• CAS Number: 382-10-5
• MDL Number: MFCD01631697
• PubChem SID: 160972196
• PubChem CID: 91450

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4656594
• LogD (pH = 7.4): 2.4656594
• Log P: 2.4656594
• Molar Refractivity: 21.7963 cm^3
• Polarizability: 7.6579566 Å^3

PROPERTIES

Physical Property

• Melting Point: -111°C
• Boiling Point: 11-13°C; 14.5°C
• Density: 1.391

Safety Information

• Storage Warning: GAS; Irritant
• TSCA Listed: true

Product Information

• Purity: 99%

DETAILS

Apollo Scientific Ltd - PC3913

Monomer and intermediate. Cylinder - 1/4" NPT connection