3-(1,1,2,3,3,3-hexafluoropropoxy)prop-1-ene

• ChemBase ID: 98840
• Molecular Formular: C6H6F6O
• Molecular Mass: 208.1016592
• Monoisotopic Mass: 208.03228413
• SMILES: O(CC=C)C(C(C(F)(F)F)F)(F)F
• Canonical SMILES: C=CCOC(C(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C6H6F6O/c1-2-3-13-6(11,12)4(7)5(8,9)10/h2,4H,1,3H2
• InChIKey: ADXLBHULARLUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1,2,3,3,3-hexafluoropropoxy)prop-1-ene
• IUPAC Traditional name: 3-(1,1,2,3,3,3-hexafluoropropoxy)prop-1-ene
• Synonyms: 2H-(Hexafluoropropyl) 2-propenyl ether; Allyl 1,1,2,3,3,3-hexafluoropropyl ether 97%

Database IDs

• CAS Number: 59158-81-5
• MDL Number: MFCD00043795
• PubChem SID: 162085194
• PubChem CID: 100972

CALCULATED PROPERTIES

• Acid pKa: 14.988039
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.919791
• LogD (pH = 7.4): 2.919791
• Log P: 2.919791
• Molar Refractivity: 32.4608 cm^3
• Polarizability: 11.786544 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-89°C
• Flash Point: 6°C
• Density: 1.29
• Refractive Index: 1.319

Safety Information

• Storage Warning: Flammable