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Merck
CN

559059

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

Key Documents

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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

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
MKCV3567
MKCH0798
MKCH0799
MKCB0525V
MKBW3244V

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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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