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CAS 898787-11-6

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Benzoic acid, 3-(2,2,2-trifluoroacetyl)-, ethyl ester

Description:
Benzoic acid, 3-(2,2,2-trifluoroacetyl)-, ethyl ester, identified by CAS number 898787-11-6, is an organic compound characterized by its ester functional group and the presence of a trifluoroacetyl moiety. This compound typically exhibits a white to off-white crystalline appearance and is soluble in organic solvents such as ethanol and acetone, while being less soluble in water due to its hydrophobic characteristics. The trifluoroacetyl group imparts unique chemical properties, including increased lipophilicity and potential reactivity in various chemical reactions, such as acylation and nucleophilic substitutions. Its structure suggests potential applications in pharmaceuticals, agrochemicals, and as an intermediate in organic synthesis. Additionally, the presence of fluorine atoms can enhance the compound's stability and influence its biological activity. Safety data should be consulted for handling and exposure guidelines, as compounds with trifluoromethyl groups can exhibit specific toxicological profiles. Overall, this compound represents a versatile building block in synthetic organic chemistry.
Formula:C11H9F3O3
InChI:InChI=1S/C11H9F3O3/c1-2-17-10(16)8-5-3-4-7(6-8)9(15)11(12,13)14/h3-6H,2H2,1H3
InChI key:InChIKey=DIDNWEUOZHFCKH-UHFFFAOYSA-N
SMILES:C(C(F)(F)F)(=O)C1=CC(C(OCC)=O)=CC=C1
Synonyms:
  • Benzoic acid, 3-(2,2,2-trifluoroacetyl)-, ethyl ester
  • 3′-Carboethoxy-2,2,2-trifluoroacetophenone
  • Ethyl 3-(2,2,2-trifluoroacetyl)benzoate
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