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

• ChemBase ID: 11856
• Molecular Formular: C9BrF19O3
• Molecular Mass: 596.9681608
• Monoisotopic Mass: 595.87274204
• SMILES: C(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(Br)(F)F
• Canonical SMILES: FC(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(Br)F
• InChI: InChI=1S/C9BrF19O3/c10-9(28,29)32-8(26,27)7(24,25)31-6(22,23)5(20,21)30-4(18,19)2(13,14)1(11,12)3(15,16)17
• InChIKey: IKLGPUSJUIHNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromodifluoromethoxy)-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethane
• IUPAC Traditional name: 1-(bromodifluoromethoxy)-1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethane
• Synonyms: (1-Bromo)perfluoro-2,5,8-trioxadodecane; Perfluoro(1-bromo-2,5,8-trioxadodecane), 1-(2-{2-[Bromo(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy}-1,1,2,2-tetrafluoroethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane; Perfluoro-2,5-8-trioxadodecyl bromide

Database IDs

• CAS Number: 330562-47-5
• MDL Number: MFCD03094130
• PubChem SID: 160975163
• PubChem CID: 2760330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.6540985
• LogD (pH = 7.4): 8.6540985
• Log P: 8.6540985
• Molar Refractivity: 49.3182 cm^3
• Polarizability: 23.773813 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 60°C/25mm

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%