1,1,2,2-tetrafluoro-3-(1,1,2,2-tetrafluoroethoxy)propane

• ChemBase ID: 8082
• Molecular Formular: C5H4F8O
• Molecular Mass: 232.0718856
• Monoisotopic Mass: 232.01344051
• SMILES: O(C(C(F)F)(F)F)CC(C(F)F)(F)F
• Canonical SMILES: FC(C(OCC(C(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C5H4F8O/c6-2(7)4(10,11)1-14-5(12,13)3(8)9/h2-3H,1H2
• InChIKey: HCBRSIIGBBDDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2-tetrafluoro-3-(1,1,2,2-tetrafluoroethoxy)propane
• IUPAC Traditional name: 1,1,2,2-tetrafluoro-3-(1,1,2,2-tetrafluoroethoxy)propane
• Synonyms: 1,1,2,2,5,5,6,6-Octafluoro-3-oxahexane; 1,1,2,2-Tetrafluoro-3-(1,1,2,2-tetrafluoroethoxy)propane; 2H-Tetrafluoroethyl 2,2,3,3-tetrafluoropropyl ether; 1,1,2,2-Tetrafluoroethyl 2,2,3,3-tetrafluoropropyl ether

Database IDs

• CAS Number: 16627-68-2
• MDL Number: MFCD00155961
• PubChem SID: 160971389
• PubChem CID: 2776662

CALCULATED PROPERTIES

• Acid pKa: 18.880196
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6060023
• LogD (pH = 7.4): 2.6060023
• Log P: 2.6060023
• Molar Refractivity: 27.3664 cm^3
• Polarizability: 10.635253 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92°C; 93.2°C
• Flash Point: 27.5°C
• Density: 1.5323; 1.533

Safety Information

• Storage Warning: Flammable; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%