ethyl 2-[2-(trifluoromethyl)phenyl]acetate

• ChemBase ID: 9822
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: c1ccc(c(c1)CC(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H11F3O2/c1-2-16-10(15)7-8-5-3-4-6-9(8)11(12,13)14/h3-6H,2,7H2,1H3
• InChIKey: OWPVWCWCZGEPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(trifluoromethyl)phenyl]acetate
• IUPAC Traditional name: ethyl 2-[2-(trifluoromethyl)phenyl]acetate
• Synonyms: Ethyl 2-(trifluoromethyl)phenylacetate; 2-(2-Ethoxy-2-oxoethyl)benzotrifluoride; Ethyl 2-(trifluoromethyl)phenylacetate 97%

Database IDs

• CAS Number: 81580-50-9
• MDL Number: MFCD00236677
• PubChem SID: 160973129
• PubChem CID: 2737236

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9915445
• LogD (pH = 7.4): 2.9915445
• Log P: 2.9915445
• Molar Refractivity: 52.857 cm^3
• Polarizability: 19.636614 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%