1-bromo-1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethane

• ChemBase ID: 100330
• Molecular Formular: C4HBrF8O
• Molecular Mass: 296.9413656
• Monoisotopic Mass: 295.90830241
• SMILES: O(C(F)(F)C(F)(Br)F)C(C(F)(F)F)F
• Canonical SMILES: FC(C(F)(F)F)OC(C(Br)(F)F)(F)F
• InChI: InChI=1S/C4HBrF8O/c5-3(10,11)4(12,13)14-1(6)2(7,8)9/h1H
• InChIKey: PQYYZHFOOPHVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethane
• IUPAC Traditional name: 1-bromo-1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethane
• Synonyms: 1-Bromo-1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethane

Database IDs

• MDL Number: MFCD09864692
• PubChem SID: 162086567
• PubChem CID: 44717717

CALCULATED PROPERTIES

• Acid pKa: 18.864622
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.636047
• LogD (pH = 7.4): 3.636047
• Log P: 3.636047
• Molar Refractivity: 31.7701 cm^3
• Polarizability: 12.343235 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59-60°C

Safety Information

• Storage Warning: Corrosive