ethyl 2-[3-(trifluoromethyl)phenoxy]acetate

• ChemBase ID: 812721
• Molecular Formular: C11H11F3O3
• Molecular Mass: 248.1984496
• Monoisotopic Mass: 248.06602887
• SMILES: C(C(=O)OCC)Oc1cc(ccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H11F3O3/c1-2-16-10(15)7-17-9-5-3-4-8(6-9)11(12,13)14/h3-6H,2,7H2,1H3
• InChIKey: LEKNNERDFCDITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(trifluoromethyl)phenoxy]acetate
• IUPAC Traditional name: ethyl 2-[3-(trifluoromethyl)phenoxy]acetate
• Synonyms: (3-TRIFLUOROMETHYLPHENOXY)ACETIC ACID ETHYL ESTER

Database IDs

• CAS Number: 22897-99-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6741083
• LogD (pH = 7.4): 2.6741083
• Log P: 2.6741083
• Molar Refractivity: 54.0972 cm^3
• Polarizability: 20.406412 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%