4-(difluoromethoxy)-1,1,1,2,3,3-hexafluorobutane

• ChemBase ID: 97493
• Molecular Formular: C5H4F8O
• Molecular Mass: 232.0718856
• Monoisotopic Mass: 232.01344051
• SMILES: O(CC(C(F)C(F)(F)F)(F)F)C(F)F
• Canonical SMILES: FC(OCC(C(C(F)(F)F)F)(F)F)F
• InChI: InChI=1S/C5H4F8O/c6-2(5(11,12)13)4(9,10)1-14-3(7)8/h2-3H,1H2
• InChIKey: DVXZKBNTNAKELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-1,1,1,2,3,3-hexafluorobutane
• IUPAC Traditional name: 4-(difluoromethoxy)-1,1,1,2,3,3-hexafluorobutane
• Synonyms: Difluoromethyl 2,2,3,4,4,4-hexafluorobutyl ether 98%

Database IDs

• CAS Number: 69948-46-5
• MDL Number: MFCD00236123
• PubChem SID: 162084100
• PubChem CID: 2774979

CALCULATED PROPERTIES

• Acid pKa: 15.963333
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9678035
• LogD (pH = 7.4): 2.9678035
• Log P: 2.9678035
• Molar Refractivity: 27.4099 cm^3
• Polarizability: 10.638396 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-73°C
• Density: 1.532
• Refractive Index: 1.298

Safety Information

• Storage Warning: Irritant