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559059

Sigma-Aldrich

Ethyl (4-trifluoromethylbenzoyl)acetate

Synonym(s):

3-Oxo-3-(4-trifluoromethylphenyl)propanoic acid ethyl ester, Ethyl 2-4-(Trifluoromethyl)benzoylacetate, Ethyl 3-(4-trifluoromethylphenyl)-3-oxopropionate, Ethyl 3-oxo-3-4-(trifluoromethyl)phenylpropanoate

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About This Item

Linear Formula:
CF3C6H4COCH2CO2C2H5
CAS Number:
106263-53-0
Molecular Weight:
260.21
MDL number:
MFCD03424818
UNSPSC Code:
12352100
PubChem Substance ID:
24879790
NACRES:
NA.22

refractive index

n20/D 1.4880 (lit.)

bp

248-249 °C (lit.)

density

1.270 g/mL at 25 °C (lit.)

SMILES string

CCOC(=O)CC(=O)c1ccc(cc1)C(F)(F)F

InChI

1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3

InChI key

HVHVSJPSNQIPEM-UHFFFAOYSA-N

Application

Ethyl (4-trifluoromethylbenzoyl)acetate may be used to synthesize 2-(carboethoxy)-3-(4′-trifluoromethyl)phenylquinoxaline 1,4-dioxide and N-cyclohexyl-4-methoxy-6-(4-(trifluoromethyl)phenyl)pyrimidin-2-amine.
Reactant for:
  • In-catalyzed cycloisomerization
  • Chiral Lewis base-catalyzed stereoselective reduction with trichlorosilane and water
  • Guanidine-catalyzed enantioselective Michael reactions
  • Transesterification reactions
  • Intermolecular coupling reactions

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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In vitro and in vivo pharmacological characterization of SSD114, a novel GABAB positive allosteric modulator.
Porcu A, et al.
European Journal of Pharmacology, 791, 115-123 (2016)
Comparative Use of Solvent-free KF-Al2O3 and K2CO3 in Acetone in the Synthesis of Quinoxaline 1, 4-Dioxide Derivatives Designed as Antimalarial Drug Candidates.
Lima LM, et al.
Journal of Heterocyclic Chemistry, 42(7), 1381-1385 (2005)

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