2-chloro-1,1,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethane

• ChemBase ID: 99560
• Molecular Formular: C4H3ClF6O
• Molecular Mass: 216.5094392
• Monoisotopic Mass: 215.97766172
• SMILES: O(CC(F)(F)F)C(C(Cl)F)(F)F
• Canonical SMILES: FC(C(OCC(F)(F)F)(F)F)Cl
• InChI: InChI=1S/C4H3ClF6O/c5-2(6)4(10,11)12-1-3(7,8)9/h2H,1H2
• InChIKey: SNVWPWRMMAPUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethane
• IUPAC Traditional name: 2-chloro-1,1,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethane
• Synonyms: 2-Chloro-1,1,2-trifluoroethyl 2,2,2-trifluoroethyl ether; 1,1,2-Trifluoro-2-chloroethyl 2,2,2-trifluoroethyl ether 97%

Database IDs

• CAS Number: 25364-98-1
• MDL Number: MFCD00236120
• PubChem SID: 162085823
• PubChem CID: 2777088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8275473
• LogD (pH = 7.4): 2.8275473
• Log P: 2.8275473
• Molar Refractivity: 28.5066 cm^3
• Polarizability: 10.709646 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82°C
• Density: 1.532
• Refractive Index: 1.307

Safety Information

• Storage Warning: Irritant