2-(1,1-difluoroethoxy)-1,1,1-trifluoroethane

• ChemBase ID: 99029
• Molecular Formular: C4H5F5O
• Molecular Mass: 164.073916
• Monoisotopic Mass: 164.02605588
• SMILES: O(CC(F)(F)F)C(F)(F)C
• Canonical SMILES: CC(OCC(F)(F)F)(F)F
• InChI: InChI=1S/C4H5F5O/c1-3(5,6)10-2-4(7,8)9/h2H2,1H3
• InChIKey: LUGFHDZVRRASHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-difluoroethoxy)-1,1,1-trifluoroethane
• IUPAC Traditional name: 2-(1,1-difluoroethoxy)-1,1,1-trifluoroethane
• Synonyms: 1H,1H,1H,4H,4H-Perfluoro-(3-oxapentane), 3-Oxa-2,2,5,5,5-pentafluoropentane; 1,1-Difluoroethyl 2,2,2-trifluoroethyl ether

Database IDs

• CAS Number: 25352-91-4
• PubChem SID: 162085330
• PubChem CID: 11840937

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2570553
• LogD (pH = 7.4): 2.2570553
• Log P: 2.2570553
• Molar Refractivity: 23.3215 cm^3
• Polarizability: 8.612817 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 39°C
• Refractive Index: ,1.3

Safety Information

• Storage Warning: Flammable