1-(difluoromethoxy)-1,1,2,3,3,3-hexafluoropropane

• ChemBase ID: 11982
• Molecular Formular: C4H2F8O
• Molecular Mass: 218.0453056
• Monoisotopic Mass: 217.99779044
• SMILES: O(C(F)(C(C(F)(F)F)F)F)C(F)F
• Canonical SMILES: FC(OC(C(C(F)(F)F)F)(F)F)F
• InChI: InChI=1S/C4H2F8O/c5-1(3(8,9)10)4(11,12)13-2(6)7/h1-2H
• InChIKey: WSIIYENBWBHASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-1,1,2,3,3,3-hexafluoropropane
• IUPAC Traditional name: 1-(difluoromethoxy)-1,1,2,3,3,3-hexafluoropropane
• Synonyms: 1,1,2,3,3,3-Hexafluoropropyl difluoromethyl ether

Database IDs

• CAS Number: 56860-85-6
• MDL Number: MFCD03094220
• PubChem SID: 160975289
• PubChem CID: 2778269

CALCULATED PROPERTIES

• Acid pKa: 14.955777
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1152995
• LogD (pH = 7.4): 3.1152995
• Log P: 3.1152995
• Molar Refractivity: 23.307 cm^3
• Polarizability: 9.0586195 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 47°C

Safety Information

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

Product Information

• Purity: 98%