1-(bromodifluoromethoxy)-2-[2-(bromodifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethane

• ChemBase ID: 94856
• Molecular Formular: C6Br2F12O3
• Molecular Mass: 507.8512384
• Monoisotopic Mass: 505.8022565
• SMILES: O(C(Br)(F)F)C(C(F)(OC(C(OC(F)(Br)F)(F)F)(F)F)F)(F)F
• Canonical SMILES: FC(C(OC(Br)(F)F)(F)F)(OC(C(OC(Br)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C6Br2F12O3/c7-5(17,18)22-3(13,14)1(9,10)21-2(11,12)4(15,16)23-6(8,19)20
• InChIKey: MYPXRCQEBQPETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromodifluoromethoxy)-2-[2-(bromodifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethane
• IUPAC Traditional name: 1-(bromodifluoromethoxy)-2-[2-(bromodifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethane
• Synonyms: 1,9-Dibromoperfluoro-2,5,8-trioxanonane

Database IDs

• CAS Number: 330562-49-7
• MDL Number: MFCD03094159
• PubChem SID: 162081510
• PubChem CID: 2760317

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.476003
• LogD (pH = 7.4): 7.476003
• Log P: 7.476003
• Molar Refractivity: 30.5741 cm^3
• Polarizability: 21.13839 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 52°C/25mm

Safety Information

• Storage Warning: Irritant