ethyl 2,2,2-trifluoroethyl oxalate

• ChemBase ID: 282600
• Molecular Formular: C6H7F3O4
• Molecular Mass: 200.1125896
• Monoisotopic Mass: 200.02964336
• SMILES: C(COC(=O)C(=O)OCC)(F)(F)F
• Canonical SMILES: CCOC(=O)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C6H7F3O4/c1-2-12-4(10)5(11)13-3-6(7,8)9/h2-3H2,1H3
• InChIKey: KWTUHAQSICWITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380785
• PubChem SID: 180668131
• PubChem CID: 50987987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8066074
• LogD (pH = 7.4): 1.8066074
• Log P: 1.8066074
• Molar Refractivity: 34.1755 cm^3
• Polarizability: 13.267497 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.654

Product Information

• Purity: 95%