2,2-difluoro-3,3-bis(trifluoromethyl)oxirane

• ChemBase ID: 95006
• Molecular Formular: C4F8O
• Molecular Mass: 216.0294256
• Monoisotopic Mass: 215.98214038
• SMILES: O1C(C1(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C1(OC1(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C4F8O/c5-2(6,7)1(3(8,9)10)4(11,12)13-1
• InChIKey: PLDYTCVFPKKAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-3,3-bis(trifluoromethyl)oxirane
• IUPAC Traditional name: 2,2-difluoro-3,3-bis(trifluoromethyl)oxirane
• Synonyms: 3,3-Bis(trifluoromethyl)-2,2-difluorooxirane 97%

Database IDs

• CAS Number: 707-13-1
• MDL Number: MFCD00236667
• PubChem SID: 162081657
• PubChem CID: 2736959

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6948915
• LogD (pH = 7.4): 2.6948915
• Log P: 2.6948915
• Molar Refractivity: 22.0686 cm^3
• Polarizability: 8.504665 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 4°C

Safety Information

• Storage Warning: Corrosive

DETAILS

Apollo Scientific Ltd - PC2754

Cylinder - 1/4" NPT connection