2-methyl-3-(trifluoromethyl)oxirane

• ChemBase ID: 8105
• Molecular Formular: C4H5F3O
• Molecular Mass: 126.0771096
• Monoisotopic Mass: 126.02924944
• SMILES: C1(C(O1)C(F)(F)F)C
• Canonical SMILES: CC1OC1C(F)(F)F
• InChI: InChI=1S/C4H5F3O/c1-2-3(8-2)4(5,6)7/h2-3H,1H3
• InChIKey: CHQUINRDKAWANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(trifluoromethyl)oxirane
• IUPAC Traditional name: 2-methyl-3-(trifluoromethyl)oxirane
• Synonyms: 2-Methyl-3-(trifluoromethyl)oxirane , 1,1,1-Trifluoro-2,3-epoxybutane; 1-(Trifluoromethyl)-1,2-propenoxide; 1,1,1-Trifluoro-2,3-epoxybutane

Database IDs

• CAS Number: 406-30-4
• MDL Number: MFCD00236721
• PubChem SID: 160971412
• PubChem CID: 2777109

CALCULATED PROPERTIES

• Molar Refractivity: 20.5826 cm^3
• Polarizability: 7.82261 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.720606
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3844628
• LogD (pH = 7.4): 1.3844628
• Log P: 1.3844628

PROPERTIES

Physical Property

• Boiling Point: 55-58°C

Safety Information

• Storage Warning: Flammable/Toxic; TOXIC, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: tech