bis(2,2,2-trifluoroethyl) oxalate

• ChemBase ID: 282599
• Molecular Formular: C6H4F6O4
• Molecular Mass: 254.0839792
• Monoisotopic Mass: 254.00137793
• SMILES: C(COC(=O)C(=O)OCC(F)(F)F)(F)(F)F
• Canonical SMILES: O=C(C(=O)OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C6H4F6O4/c7-5(8,9)1-15-3(13)4(14)16-2-6(10,11)12/h1-2H2
• InChIKey: KFNYICCKYQCHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,2-trifluoroethyl) oxalate
• IUPAC Traditional name: bis(2,2,2-trifluoroethyl) oxalate
• Synonyms: bis(2,2,2-trifluoroethyl) oxalate

Database IDs

• MDL Number: MFCD18380784
• PubChem SID: 180668130
• PubChem CID: 17759103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4048958
• LogD (pH = 7.4): 2.4048958
• Log P: 2.4048958
• Molar Refractivity: 34.877 cm^3
• Polarizability: 13.475695 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.418

Product Information

• Purity: 95%