2-(2,2,2-trifluoroethyl)oxirane

• ChemBase ID: 93626
• Molecular Formular: C4H5F3O
• Molecular Mass: 126.0771096
• Monoisotopic Mass: 126.02924944
• SMILES: FC(CC1CO1)(F)F
• Canonical SMILES: FC(CC1OC1)(F)F
• InChI: InChI=1S/C4H5F3O/c5-4(6,7)1-3-2-8-3/h3H,1-2H2
• InChIKey: KSAGWVJHDZAMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethyl)oxirane
• IUPAC Traditional name: 2-(2,2,2-trifluoroethyl)oxirane
• Synonyms: 2-(2,2,2-Trifluoroethyl)oxirane; 4,4,4-Trifluoro-1,2-epoxybutane; 3-(Trifluoromethyl)-1,2-epoxypropane; 3-(Trifluromethyl)-1,2-propenoxide

Database IDs

• CAS Number: 407-12-5
• MDL Number: MFCD00156048
• PubChem SID: 162080311
• PubChem CID: 2782635

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9541033
• LogD (pH = 7.4): 0.9541033
• Log P: 0.9541033
• Molar Refractivity: 20.6156 cm^3
• Polarizability: 7.821949 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-69°C/627mm
• Density: 1.249
• Refractive Index: 1.3267

Safety Information

• Storage Warning: Flammable/Toxic/Harmful/Keep Cold