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Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate
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Name

Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate

 EINECS 1806241-263-5
CAS No. 101987-86-4 Density 1.413 g/cm3
PSA 43.37000 LogP 2.89320
Solubility N/A Melting Point 80-83 °C
Formula C11H8ClF3O3 Boiling Point 325.25 °C at 760 mmHg
Molecular Weight 280.631 Flash Point 129.961 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 101987-86-4 (ETHYL 3-(3-CHLORO-2,4,5-TRIFLUOROPHENYL)-3-OXOPROPANOATE) Hazard Symbols N/A
Synonyms

Ethyl2-(3-chloro-2,4,5-trifluorobenzoyl)acetate;Ethyl3-chloro-2,4,5-trifluorobenzoylacetate;

Article Data 4

Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate Synthetic route

6148-64-7

ethyl potassium malonate

101513-78-4

3-Chloro-2,4,5-trifluorobenzoyl chloride

101987-86-4

ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate

Conditions
ConditionsYield
With triethylamine; magnesium chloride 1.) MeCN, 20 to 25 deg C, 2.5 h, 2.) 20 to 25 deg C, 12 h; Yield given. Multistep reaction;
dipyridyl

dipyridyl

1071-46-1

hydrogen ethyl malonate

101513-78-4

3-Chloro-2,4,5-trifluorobenzoyl chloride

101987-86-4

ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate

Conditions
ConditionsYield
With hydrogenchloride; n-butyllithium In tetrahydrofuran
With hydrogenchloride; n-butyllithium In tetrahydrofuran
101513-77-3

3-Chloro-2,4,5-trifluorobenzoic acid

101987-86-4

ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: thionyl chloride / N,N-dimethyl-formamide / 4 h / Reflux
2.1: magnesium / tetrachloromethane; ethanol / 3.25 h / Reflux
2.2: 2.33 h / -10 °C
3.1: toluene-4-sulfonic acid / water / 5 h / Reflux
View Scheme
101513-78-4

3-Chloro-2,4,5-trifluorobenzoyl chloride

101987-86-4

ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: magnesium / tetrachloromethane; ethanol / 3.25 h / Reflux
1.2: 2.33 h / -10 °C
2.1: toluene-4-sulfonic acid / water / 5 h / Reflux
View Scheme

C14H12ClF3O5

101987-86-4

ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate

Conditions
ConditionsYield
With toluene-4-sulfonic acid In water for 5h; Reflux;
143062-84-4

(1R,2S)-2-fluorocyclopropylamine p-toluenesulfonic acid salt

101987-86-4

ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate

122-51-0

orthoformic acid triethyl ester

(Z)-ethyl 2-(3-chloro-2,4,5-trifluorobenzoyl)-3-[{(1R,2S)-2-fluorocyclopropyl}amino]acrylate

Conditions
ConditionsYield
Stage #1: ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate; orthoformic acid triethyl ester With acetic anhydride at 110 - 120℃; for 1.5h;
Stage #2: (1R,2S)-2-fluorocyclopropylamine p-toluenesulfonic acid salt With triethylamine; trifluoroacetic acid In dichloromethane at 20℃; for 1h;		78%
101987-86-4

ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate

179741-60-7

tert-butyl (5-amino-2,4-difluorophenyl)carbamate

74-88-4

methyl iodide

Ethyl 3-ethoxy-2-(3'-chloro-2',4',5'-trifluorobenzoyl)acrylate

Conditions
ConditionsYield
With potassium carbonate In ethanol; chloroform; water; N,N-dimethyl-formamide
5632-81-5

3,5-diamino-2-chloropyridine

101987-86-4

ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate

122-51-0

orthoformic acid triethyl ester

ethyl 3-[(5-amino-6-chloropyridin-3-yl)amino]-2-(3-chloro-2,4,5-trifluorobenzoyl)acrylate

Conditions
ConditionsYield
With acetic anhydride In ethanol; chloroform; toluene
208166-48-7

N-tert-butoxycarbonyl-2,4-difluoro-m-phenylenediamine

101987-86-4

ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate

109-94-4

formic acid ethyl ester

197520-73-3

ethyl 1-(5-tert-butoxycarbonylamino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

Conditions
ConditionsYield
With acetic anhydride; potassium carbonate In chloroform methanol; hexane; chloroform; N,N-dimethyl-formamide

Ethyl 3-ethoxy-2-(3'-chloro-2',4',5'-trifluorobenzoyl)acrylate

3534-50-7

2-Amino-3,5,6-trifluoropyridine

141-43-5

ethanolamine

101987-86-4

ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate

ethyl 8-Chloro-6,7-difluoro-1-[3,5-difluoro-6-(2-hydroxyethylamino)pyridin-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylate

Conditions
ConditionsYield
With 1-methyl-pyrrolidin-2-one; potassium carbonate In ethanol; chloroform; water; N,N-dimethyl-formamide

Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate Specification

The systematic name of Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate is ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate. With the CAS registry number 101987-86-4, it is also named as Ethyl 2-(3-chloro-2,4,5-trifluorobenzoyl)acetate. In addition, its molecular formula is C11H8ClF3O3 and its molecular weight is 280.63.

The other characteristics of Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate can be summarized as: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 33; (6)ACD/BCF (pH 7.4): 33; (7)ACD/KOC (pH 5.5): 422; (8)ACD/KOC (pH 7.4): 422; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 56.831 cm3; (15)Molar Volume: 198.546 cm3; (16)Polarizability: 22.529×10-24cm3; (17)Surface Tension: 38.256 dyne/cm; (18)Density: 1.413 g/cm3; (19)Flash Point: 129.961 °C; (20)Melting point 80-83 °C; (21)Enthalpy of Vaporization: 56.735 kJ/mol; (22)Boiling Point: 325.25 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1cc(c(F)c(Cl)c1F)C(=O)CC(=O)OCC
(2)InChI: InChI=1/C11H8ClF3O3/c1-2-18-8(17)4-7(16)5-3-6(13)11(15)9(12)10(5)14/h3H,2,4H2,1H3
(3)InChIKey: LZMXLCPYJNRWNQ-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C11H8ClF3O3/c1-2-18-8(17)4-7(16)5-3-6(13)11(15)9(12)10(5)14/h3H,2,4H2,1H3
(5)Std. InChIKey: LZMXLCPYJNRWNQ-UHFFFAOYSA-N

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