Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate
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Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate
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CAS No:
94695-50-8
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Formula:
C11H8F4O3
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Chemical Name:
Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate
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Synonyms:
Benzenepropanoic acid,2,3,4,5-tetrafluoro-β-oxo-,ethyl ester;Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate;Ethyl α-(2,3,4,5-tetrafluorobenzoyl)acetate;Ethyl 2,3,4,5-tetrafluorobenzoylacetate;Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropionate;Ethyl 2-(2,3,4,5-tetrafluorobenzoyl)acetate;3-Oxo-3-(2,3,4,5-tetrafluorophenyl)propionic acid ethyl ester
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CAS No:
Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate Basic Attributes
264.17
264.17
700-167-6
DTXSID70344983
2918300090
Characteristics
43.4
2.4
1.4±0.1 g/cm3
268-269 °C @ Solvent: 1,4-Dioxane
100 °C @ Press: 0.1 Torr
123℃
1.457
Safety Information
24/25
Xi
Irritant
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate Use and Manufacturing
Ethyl-(2' , 3 ' , 4' , 5'-tetrafluorobenzoyl)-ethanoate; Potassium ethyl malonate (3.66 g, 21.5 mmol), MgClA solution of N-butyllithium (2.5M/hexane, 8.3 mL, 20.68 mmol, 4.4 eq.) is added to a solution of monoethyl malonate (1.36 g, 10.35 mmol, 2.2 eq.) in THF (15 mL) at 0° C. The reaction medium is cooled to -50° C. and a solution of 2, 3, 4, 5-tetrafluorobenzoyl chloride in THF (5 mL) is added dropwise. The mixture is then stirred at room temperature for 16 hours. The reaction is hydrolyzed by an aqueous 1N HCl solution, and then the organic phase is extracted with ethyl acetate. The isolated organic extracts are dried and the solvent is then evaporated under reduced pressure. The raw expected product is obtained, which is purified by chromatography on silica by eluting with a cyclohexane-ethyl acetate mixture (1:0 to 9:1) and the expected product 188 is obtained as a pale orange oil (600 mg, 50percent).
2,3,4,5-Tetrafluorobenzoylacetic Acid Ethyl Ester is a fluorinated benzoylacetate used as a synthetic reagent in the preparation of antibacterial and potential antitumor agents.
Computed Properties
Molecular Weight:264.17
XLogP3:2.4
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:5
Exact Mass:264.04095676
Monoisotopic Mass:264.04095676
Topological Polar Surface Area:43.4
Heavy Atom Count:18
Complexity:323
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate
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