2-(3-bromo-2-chloro-2,3,3-trifluoropropyl)oxirane

• ChemBase ID: 94177
• Molecular Formular: C5H5BrClF3O
• Molecular Mass: 253.4448096
• Monoisotopic Mass: 251.91643912
• SMILES: O1C(C1)CC(C(Br)(F)F)(Cl)F
• Canonical SMILES: FC(C(Br)(F)F)(CC1OC1)Cl
• InChI: InChI=1S/C5H5BrClF3O/c6-5(9,10)4(7,8)1-3-2-11-3/h3H,1-2H2
• InChIKey: UCZRRFGLOXGSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-2-chloro-2,3,3-trifluoropropyl)oxirane
• IUPAC Traditional name: 2-(3-bromo-2-chloro-2,3,3-trifluoropropyl)oxirane
• Synonyms: (3-Bromo-2-chloro-2,3,3-trifluoropropyl)epoxide

Database IDs

• MDL Number: MFCD00153685
• PubChem SID: 162080832
• PubChem CID: 2736245

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7293203
• LogD (pH = 7.4): 2.7293203
• Log P: 2.7293203
• Molar Refractivity: 37.8454 cm^3
• Polarizability: 14.760825 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77-78°C/25mm

Safety Information

• Storage Warning: Irritant