1,1,1,2,3,3-hexafluoro-3-(2,2,2-trifluoroethoxy)propane

• ChemBase ID: 6502
• Molecular Formular: C5H3F9O
• Molecular Mass: 250.0623488
• Monoisotopic Mass: 250.0040187
• SMILES: O(CC(F)(F)F)C(C(C(F)(F)F)F)(F)F
• Canonical SMILES: FC(C(OCC(F)(F)F)(F)F)C(F)(F)F
• InChI: InChI=1S/C5H3F9O/c6-2(4(10,11)12)5(13,14)15-1-3(7,8)9/h2H,1H2
• InChIKey: LMRGTZDDPWGCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3-hexafluoro-3-(2,2,2-trifluoroethoxy)propane
• IUPAC Traditional name: 1,1,1,2,3,3-hexafluoro-3-(2,2,2-trifluoroethoxy)propane
• Synonyms: 1,1,2,3,3,3-Hexafluoropropyl 2,2,2-trifluoroethyl ether; 1,1,1,4,4,5,6,6,6-Nonafluoro-3-oxahexane; 1,1,2,3,3,3-Hexafluoropropyl 2,2,2-trifluoroethyl ether 97%

Database IDs

• CAS Number: 993-95-3
• MDL Number: MFCD00476468
• PubChem SID: 160969809
• PubChem CID: 2775038

CALCULATED PROPERTIES

• Acid pKa: 14.987973
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1436374
• LogD (pH = 7.4): 3.1436374
• Log P: 3.1436374
• Molar Refractivity: 28.7482 cm^3
• Polarizability: 10.804573 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%