ethyl 2-(2,2,2-trifluoroethoxy)acetate

• ChemBase ID: 248521
• Molecular Formular: C6H9F3O3
• Molecular Mass: 186.1290696
• Monoisotopic Mass: 186.05037881
• SMILES: C(F)(F)(F)COCC(=O)OCC
• Canonical SMILES: CCOC(=O)COCC(F)(F)F
• InChI: InChI=1S/C6H9F3O3/c1-2-12-5(10)3-11-4-6(7,8)9/h2-4H2,1H3
• InChIKey: GRRZJRBDLWWIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,2,2-trifluoroethoxy)acetate
• IUPAC Traditional name: ethyl 2-(2,2,2-trifluoroethoxy)acetate
• Synonyms: ethyl 2-(2,2,2-trifluoroethoxy)acetate

Database IDs

• MDL Number: MFCD11189516
• PubChem SID: 164304431
• PubChem CID: 13148955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.060331
• LogD (pH = 7.4): 1.060331
• Log P: 1.060331
• Molar Refractivity: 34.0649 cm^3
• Polarizability: 13.011754 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.139

Product Information

• Purity: 95%