1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-1,2,2-trifluoroethene

• ChemBase ID: 9805
• Molecular Formular: C4BrF7O
• Molecular Mass: 276.9350224
• Monoisotopic Mass: 275.90207416
• SMILES: O(C(=C(F)F)F)C(C(Br)(F)F)(F)F
• Canonical SMILES: FC(=C(OC(C(Br)(F)F)(F)F)F)F
• InChI: InChI=1S/C4BrF7O/c5-3(9,10)4(11,12)13-2(8)1(6)7
• InChIKey: ZPYGRBTUNITHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-1,2,2-trifluoroethene
• IUPAC Traditional name: 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-1,2,2-trifluoroethene
• Synonyms: 2-Bromotetrafluoroethyl trifluorovinyl ether; 2-Bromotetrafluoroethyl trifluorovinyl ether 97%

Database IDs

• CAS Number: 85737-06-0
• MDL Number: MFCD02183517
• PubChem SID: 160973112
• PubChem CID: 2782267

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.49249
• LogD (pH = 7.4): 3.49249
• Log P: 3.49249
• Molar Refractivity: 51.708 cm^3
• Polarizability: 11.943703 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54-55°C; 55°C
• Flash Point: none°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%