2-(2-bromo-2,2-difluoroethyl)oxirane

• ChemBase ID: 94191
• Molecular Formular: C4H5BrF2O
• Molecular Mass: 186.9827064
• Monoisotopic Mass: 185.94918322
• SMILES: O1C(C1)CC(Br)(F)F
• Canonical SMILES: FC(CC1OC1)(Br)F
• InChI: InChI=1S/C4H5BrF2O/c5-4(6,7)1-3-2-8-3/h3H,1-2H2
• InChIKey: OBLLJROOZRSJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-2,2-difluoroethyl)oxirane
• IUPAC Traditional name: 2-(2-bromo-2,2-difluoroethyl)oxirane
• Synonyms: 1-Bromo-1,1-difluoro-2,3-epoxypropane; (2-Bromo-2,2-difluoroethyl)epoxide 97%

Database IDs

• MDL Number: MFCD00153693
• PubChem SID: 162080846
• PubChem CID: 2736280

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1981894
• LogD (pH = 7.4): 1.1981894
• Log P: 1.1981894
• Molar Refractivity: 28.2589 cm^3
• Polarizability: 11.004654 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant