2-chloro-1,2-difluoro-1,1-bis(2,2,2-trifluoroethoxy)ethane

• ChemBase ID: 100884
• Molecular Formular: C6H5ClF8O2
• Molecular Mass: 296.5429256
• Monoisotopic Mass: 295.98503284
• SMILES: ClC(C(OCC(F)(F)F)(OCC(F)(F)F)F)F
• Canonical SMILES: FC(C(OCC(F)(F)F)(OCC(F)(F)F)F)Cl
• InChI: InChI=1S/C6H5ClF8O2/c7-3(8)6(15,16-1-4(9,10)11)17-2-5(12,13)14/h3H,1-2H2
• InChIKey: OOOHGXYHBYKRDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,2-difluoro-1,1-bis(2,2,2-trifluoroethoxy)ethane
• IUPAC Traditional name: 2-chloro-1,2-difluoro-1,1-bis(2,2,2-trifluoroethoxy)ethane
• Synonyms: 2-Chloro-1,2-difluoro-1,1-bis(2,2,2-trifluoroethoxy)ethane

Database IDs

• MDL Number: MFCD00153746
• PubChem SID: 162086788
• PubChem CID: 2773553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6287105
• LogD (pH = 7.4): 3.6287105
• Log P: 3.6287105
• Molar Refractivity: 40.1152 cm^3
• Polarizability: 15.070121 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-129°C

Safety Information

• Storage Warning: Irritant