1,1,1,3,3,3-hexafluoro-2-[fluoro(2H2)methoxy](2H)propane

• ChemBase ID: 156409
• Molecular Formular: C4H3F7O
• Molecular Mass: 200.0548424
• Monoisotopic Mass: 200.00721226
• SMILES: C(OC(C(F)(F)F)C(F)(F)F)F
• Canonical SMILES: FCOC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2
• InChIKey: DFEYYRMXOJXZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-[fluoro(^2H₂)methoxy](^2H)propane
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-[fluoro(^2H₂)methoxy](^2H)propane
• Synonyms: Fluoromethyl 1,1,1,3,3,3-hexafluoro-2-propyl ether-d3; Fluoromethyl 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ether-d3; Sevoflurane-d3; 1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane-d3; 七氟烷-d3

Database IDs

• CAS Number: 1173021-96-9
• MDL Number: MFCD08702911
• PubChem SID: 162250547
• PubChem CID: 18659309

CALCULATED PROPERTIES

• Acid pKa: 15.073239
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2748387
• LogD (pH = 7.4): 2.2748387
• Log P: 2.2748387
• Molar Refractivity: 23.3038 cm^3
• Polarizability: 8.88952 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59 °C(lit.)
• Density: 1.567 g/mL at 25 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 203.04 by atom % calculation
• Linear Formula: CF3CD(OCD2F)CF3