ethyl potassium malonate
3-Chloro-2,4,5-trifluorobenzoyl chloride
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
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; |
hydrogen ethyl malonate
3-Chloro-2,4,5-trifluorobenzoyl chloride
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
With hydrogenchloride; n-butyllithium In tetrahydrofuran | |
With hydrogenchloride; n-butyllithium In tetrahydrofuran |
3-Chloro-2,4,5-trifluorobenzoic acid
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
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 |
3-Chloro-2,4,5-trifluorobenzoyl chloride
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
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 |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In water for 5h; Reflux; |
(1R,2S)-2-fluorocyclopropylamine p-toluenesulfonic acid salt
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
orthoformic acid triethyl ester
Conditions | Yield |
---|---|
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% |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
tert-butyl (5-amino-2,4-difluorophenyl)carbamate
methyl iodide
Conditions | Yield |
---|---|
With potassium carbonate In ethanol; chloroform; water; N,N-dimethyl-formamide |
3,5-diamino-2-chloropyridine
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
orthoformic acid triethyl ester
Conditions | Yield |
---|---|
With acetic anhydride In ethanol; chloroform; toluene |
N-tert-butoxycarbonyl-2,4-difluoro-m-phenylenediamine
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
formic acid ethyl ester
ethyl 1-(5-tert-butoxycarbonylamino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Conditions | Yield |
---|---|
With acetic anhydride; potassium carbonate In chloroform methanol; hexane; chloroform; N,N-dimethyl-formamide |
2-Amino-3,5,6-trifluoropyridine
ethanolamine
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
With 1-methyl-pyrrolidin-2-one; potassium carbonate In ethanol; chloroform; water; N,N-dimethyl-formamide |
4-fluoro-3-methoxyaniline
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
ethyl 8-chloro-6,7-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylate
Conditions | Yield |
---|---|
With potassium carbonate In ethanol; chloroform; water; N,N-dimethyl-formamide |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
orthoformic acid triethyl ester
Conditions | Yield |
---|---|
With acetic anhydride | |
With acetic anhydride |
3-aminoisoxazole
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
orthoformic acid triethyl ester
citric acid
Conditions | Yield |
---|---|
With acetic anhydride; potassium carbonate In N-methyl-acetamide; hexane; chloroform |
3-acetylaminopyrrolidine
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In acetonitrile |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: acetic anhydride / 8 h / Reflux 2: triethylamine / dichloromethane / 2 h / 20 °C View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: acetic anhydride / 8 h / Reflux 2: triethylamine / dichloromethane / 2 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 1 h / 90 °C View Scheme | |
Multi-step reaction with 2 steps 1.1: acetic anhydride / 1.5 h / 110 - 120 °C 1.2: 1 h / 20 °C 2.1: sodium hydride / 1,4-dioxane / 1 h View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: acetic anhydride / 8 h / Reflux 2.1: triethylamine / dichloromethane / 2 h / 20 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 90 °C 4.1: 1.5 h / 110 °C 4.2: 95 - 110 °C View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: acetic anhydride / 8 h / Reflux 2.1: triethylamine / dichloromethane / 2 h / 20 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 90 °C 4.1: 1.5 h / 110 °C 4.2: 95 - 110 °C 5.1: acetonitrile / 20 °C / Inert atmosphere 6.1: sodium hydroxide / 1 h / 20 °C 6.2: pH 6.5 - 7 View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: acetic anhydride / 8 h / Reflux 2.1: triethylamine / dichloromethane / 2 h / 20 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 90 °C 4.1: 1.5 h / 110 °C 4.2: 95 - 110 °C 5.1: acetonitrile / 20 °C / Inert atmosphere 6.1: sodium hydroxide / 1 h / 20 °C 6.2: pH 6.5 - 7 View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: acetic anhydride / 8 h / Reflux 2.1: triethylamine / dichloromethane / 2 h / 20 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 90 °C 4.1: 1.5 h / 110 °C 4.2: 95 - 110 °C 5.1: acetonitrile / 20 °C / Inert atmosphere 6.1: sodium hydroxide / 1 h / 20 °C 6.2: pH 6.5 - 7 View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: acetic anhydride / 8 h / Reflux 2.1: triethylamine / dichloromethane / 2 h / 20 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 90 °C 4.1: 1.5 h / 110 °C 4.2: 95 - 110 °C 5.1: acetonitrile / 20 °C / Inert atmosphere 6.1: sodium hydroxide / 1 h / 20 °C 6.2: pH 6.5 - 7 View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: acetic anhydride / 8 h / Reflux 2.1: triethylamine / dichloromethane / 2 h / 20 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 90 °C 4.1: 1.5 h / 110 °C 4.2: 95 - 110 °C 5.1: acetonitrile / 20 °C / Inert atmosphere View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: acetic anhydride / 8 h / Reflux 2.1: triethylamine / dichloromethane / 2 h / 20 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 90 °C 4.1: 1.5 h / 110 °C 4.2: 95 - 110 °C 5.1: acetonitrile / 20 °C / Inert atmosphere View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: acetic anhydride / 8 h / Reflux 2.1: triethylamine / dichloromethane / 2 h / 20 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 90 °C 4.1: 1.5 h / 110 °C 4.2: 95 - 110 °C 5.1: acetonitrile / 20 °C / Inert atmosphere View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: acetic anhydride / 8 h / Reflux 2.1: triethylamine / dichloromethane / 2 h / 20 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 90 °C 4.1: 1.5 h / 110 °C 4.2: 95 - 110 °C 5.1: acetonitrile / 20 °C / Inert atmosphere View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
orthoformic acid triethyl ester
Conditions | Yield |
---|---|
With acetic anhydride for 8h; Reflux; | |
With acetic anhydride for 8h; Reflux; | |
With acetic anhydride at 139℃; for 3h; | |
at 120 - 130℃; for 4h; |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: acetic anhydride / 8 h / Reflux 2: 1-methyl-pyrrolidin-2-one; acetonitrile / 6 h / 20 °C View Scheme | |
Multi-step reaction with 2 steps 1: acetic anhydride / 3 h / 139 °C 2: 1-methyl-pyrrolidin-2-one; acetonitrile / 1 h / 20 °C View Scheme | |
Multi-step reaction with 2 steps 1: 4 h / 120 - 130 °C 2: acetonitrile / 10 - 30 °C View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
1-(6-amino-3,5-difluoro-2-pyridyl)-8-chloro-6-fluoro-1,4-dihydro-7-fluoro-4-oxo-3-quinolinecarboxylic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: acetic anhydride / 8 h / Reflux 2: 1-methyl-pyrrolidin-2-one; acetonitrile / 6 h / 20 °C 3: potassium carbonate / butanone / 5 h / 60 °C View Scheme | |
Multi-step reaction with 3 steps 1: acetic anhydride / 3 h / 139 °C 2: 1-methyl-pyrrolidin-2-one; acetonitrile / 1 h / 20 °C 3: 1,8-diazabicyclo[5.4.0]undec-7-ene; lithium chloride / N,N-dimethyl-formamide / 2 h / 20 °C / Cooling with ice View Scheme | |
Multi-step reaction with 3 steps 1: 4 h / 120 - 130 °C 2: acetonitrile / 10 - 30 °C 3: potassium carbonate / N,N-dimethyl-formamide View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6,7-difluoro-1,4-dihydro-4-oxo-quinoline-3-carboxylic acid
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: acetic anhydride / 8 h / Reflux 2: 1-methyl-pyrrolidin-2-one; acetonitrile / 6 h / 20 °C 3: potassium carbonate / butanone / 5 h / 60 °C 4: acetic acid; hydrogenchloride / water / 1.5 h / 95 °C View Scheme | |
Multi-step reaction with 4 steps 1: 4 h / 120 - 130 °C 2: acetonitrile / 10 - 30 °C 3: potassium carbonate / N,N-dimethyl-formamide 4: hydrogenchloride; formic acid View Scheme |
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: acetic anhydride / 8 h / Reflux 2: 1-methyl-pyrrolidin-2-one; acetonitrile / 6 h / 20 °C 3: potassium carbonate / butanone / 5 h / 60 °C 4: lithium bromide; 1,8-diazabicyclo[5.4.0]undec-7-ene / dimethyl sulfoxide / 100 °C / Inert atmosphere View Scheme |
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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