1-(bromodifluoromethoxy)-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane

• ChemBase ID: 11857
• Molecular Formular: C6BrF13O3
• Molecular Mass: 446.9456416
• Monoisotopic Mass: 445.88232272
• SMILES: C(OC(C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(Br)(F)F
• Canonical SMILES: FC(OC(C(OC(C(OC(Br)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6BrF13O3/c7-5(16,17)22-3(12,13)1(8,9)21-2(10,11)4(14,15)23-6(18,19)20
• InChIKey: JPQGQPTZDXLRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromodifluoromethoxy)-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane
• IUPAC Traditional name: 1-(bromodifluoromethoxy)-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethane
• Synonyms: (1-Bromo)perfluoro-2,5,8-trioxanonane; 1-Bromoperfluoro-2,5,8-trioxanonane

Database IDs

• CAS Number: 330562-45-3
• MDL Number: MFCD03094295
• PubChem SID: 160975164
• PubChem CID: 2760331

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.038361
• LogD (pH = 7.4): 7.038361
• Log P: 7.038361
• Molar Refractivity: 30.5741 cm^3
• Polarizability: 18.023619 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 100°C

Safety Information

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

Product Information

• Purity: 98%