1,1,2,2-tetrafluoro-1-(2,2,2-trifluoroethoxy)ethane

• ChemBase ID: 8071
• Molecular Formular: C4H3F7O
• Molecular Mass: 200.0548424
• Monoisotopic Mass: 200.00721226
• SMILES: C(COC(C(F)F)(F)F)(F)(F)F
• Canonical SMILES: FC(C(OCC(F)(F)F)(F)F)F
• InChI: InChI=1S/C4H3F7O/c5-2(6)4(10,11)12-1-3(7,8)9/h2H,1H2
• InChIKey: CWIFAKBLLXGZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2-tetrafluoro-1-(2,2,2-trifluoroethoxy)ethane
• IUPAC Traditional name: 1,1,2,2-tetrafluoro-1-(2,2,2-trifluoroethoxy)ethane
• Synonyms: 1,1,2,2-Tetrafluoroethyl 2,2,2-trifluoroethyl ether 97%; 1,1,2,2-Tetrafluoroethyl 2,2,2-trifluoroethyl ether

Database IDs

• CAS Number: 406-78-0
• MDL Number: MFCD00236118
• PubChem SID: 160971378
• PubChem CID: 164596

CALCULATED PROPERTIES

• Acid pKa: 18.878777
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3941202
• LogD (pH = 7.4): 2.3941202
• Log P: 2.3941202
• Molar Refractivity: 23.5881 cm^3
• Polarizability: 8.889858 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50°C
• Density: 1.487
• Refractive Index: 1.276

Safety Information

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

Product Information

• Purity: 97%