2,2,3-trifluoro-3-(trifluoroethenyl)-4,4-bis(trifluoromethyl)oxetane

• ChemBase ID: 98879
• Molecular Formular: C7F12O
• Molecular Mass: 328.0551384
• Monoisotopic Mass: 327.97575326
• SMILES: FC1(C(C(O1)(C(F)(F)F)C(F)(F)F)(C(=C(F)F)F)F)F
• Canonical SMILES: FC(=C(C1(F)C(F)(F)OC1(C(F)(F)F)C(F)(F)F)F)F
• InChI: InChI=1S/C7F12O/c8-1(2(9)10)3(11)4(5(12,13)14,6(15,16)17)20-7(3,18)19
• InChIKey: AVRFEAFEAWXBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3-trifluoro-3-(trifluoroethenyl)-4,4-bis(trifluoromethyl)oxetane
• IUPAC Traditional name: 2,2,3-trifluoro-3-(trifluoroethenyl)-4,4-bis(trifluoromethyl)oxetane
• Synonyms: 2,2-Bis(trifluoromethyl)-3,4,4-trifluoro-3-(trifluoroethenyl)oxetane; Perfluoro(2,2-dimethyl-3-vinyloxetane)

Database IDs

• CAS Number: 400629-07-4
• PubChem SID: 162085222
• PubChem CID: 45075681

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.565237
• LogD (pH = 7.4): 3.565237
• Log P: 3.565237
• Molar Refractivity: 46.6487 cm^3
• Polarizability: 13.660229 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-77.3°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant