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

• ChemBase ID: 8010
• Molecular Formular: C4H4F6O
• Molecular Mass: 182.0643792
• Monoisotopic Mass: 182.01663407
• SMILES: O(C(F)F)CC(C(F)F)(F)F
• Canonical SMILES: FC(OCC(C(F)F)(F)F)F
• InChI: InChI=1S/C4H4F6O/c5-2(6)4(9,10)1-11-3(7)8/h2-3H,1H2
• InChIKey: PCTQNZRJAGLDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)-1,1,2,2-tetrafluoropropane
• IUPAC Traditional name: 3-(difluoromethoxy)-1,1,2,2-tetrafluoropropane
• Synonyms: Difluoromethyl 2,2,3,3-tetrafluoropropyl ether 97%; Difluoromethyl 2,2,3,3-tetrafluoropropyl ether

Database IDs

• CAS Number: 35042-99-0
• MDL Number: MFCD00236119
• PubChem SID: 160971317
• PubChem CID: 2737027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.218286
• LogD (pH = 7.4): 2.218286
• Log P: 2.218286
• Molar Refractivity: 22.2498 cm^3
• Polarizability: 8.732542 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69°C
• Density: 1.47; 1.470
• Refractive Index: 1.299

Safety Information

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

Product Information

• Purity: 97%