1,2-dibromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane

• ChemBase ID: 8738
• Molecular Formular: C3Br2F6O
• Molecular Mass: 325.8299192
• Monoisotopic Mass: 323.82200794
• SMILES: O(C(F)(F)F)C(C(Br)(F)F)(F)Br
• Canonical SMILES: FC(OC(C(Br)(F)F)(Br)F)(F)F
• InChI: InChI=1S/C3Br2F6O/c4-1(6,7)2(5,8)12-3(9,10)11
• InChIKey: YFDBNXBLJICGCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane
• IUPAC Traditional name: 1,2-dibromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane
• Synonyms: 1,2-Dibromotrifluoroethyl trifluoromethyl ether 97%; 1,2-Dibromotrifluoroethyl trifluoromethyl ether

Database IDs

• CAS Number: 2356-57-2
• MDL Number: MFCD01320784
• PubChem SID: 160972045
• PubChem CID: 2736796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.230686
• LogD (pH = 7.4): 4.230686
• Log P: 4.230686
• Molar Refractivity: 30.9214 cm^3
• Polarizability: 13.718101 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%