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

• ChemBase ID: 100108
• Molecular Formular: C3BrF5O
• Molecular Mass: 226.927516
• Monoisotopic Mass: 225.90526772
• SMILES: O1C(C1(Br)C(F)(F)F)(F)F
• Canonical SMILES: FC(C1(Br)OC1(F)F)(F)F
• InChI: InChI=1S/C3BrF5O/c4-1(2(5,6)7)3(8,9)10-1
• InChIKey: HWOIHZPYLYTJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,3-difluoro-2-(trifluoromethyl)oxirane
• IUPAC Traditional name: 2-bromo-3,3-difluoro-2-(trifluoromethyl)oxirane
• Synonyms: 2-Bromo-3,3-difluoro-2-(trifluoromethyl)oxirane; 2-Bromoperfluoro-1,2-propanoxide 95%min

Database IDs

• PubChem SID: 162105335
• PubChem CID: 45075714

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7589726
• LogD (pH = 7.4): 2.7589726
• Log P: 2.7589726
• Molar Refractivity: 24.5504 cm^3
• Polarizability: 9.683317 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant