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

• ChemBase ID: 9608
• Molecular Formular: C4H2F8O
• Molecular Mass: 218.0453056
• Monoisotopic Mass: 217.99779044
• SMILES: C(OCC(F)(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: FC(COC(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4H2F8O/c5-2(6,7)1-13-4(11,12)3(8,9)10/h1H2
• InChIKey: ZOMISZRVOJQGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 156053-88-2
• MDL Number: MFCD00476371
• PubChem SID: 160972915
• PubChem CID: 2775955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8828807
• LogD (pH = 7.4): 2.8828807
• Log P: 2.8828807
• Molar Refractivity: 24.4778 cm^3
• Polarizability: 9.065048 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 27.8°C; 28°C
• Flash Point: none°C
• Density: 1.448

Safety Information

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

Product Information

• Purity: 97%