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CAS No.: | 101987-86-4 |
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Name: | ETHYL 3-(3-CHLORO-2,4,5-TRIFLUOROPHENYL)-3-OXOPROPANOATE |
Article Data: | 4 |
Cas Database | |
Molecular Structure: | |
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Formula: | C11H8ClF3O3 |
Molecular Weight: | 280.631 |
Synonyms: | Ethyl2-(3-chloro-2,4,5-trifluorobenzoyl)acetate;Ethyl3-chloro-2,4,5-trifluorobenzoylacetate; |
EINECS: | 1806241-263-5 |
Density: | 1.413 g/cm3 |
Melting Point: | 80-83 °C |
Boiling Point: | 325.25 °C at 760 mmHg |
Flash Point: | 129.961 °C |
PSA: | 43.37000 |
LogP: | 2.89320 |
ethyl potassium malonate
3-Chloro-2,4,5-trifluorobenzoyl chloride
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate
Conditions | Yield |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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With 1-methyl-pyrrolidin-2-one; potassium carbonate In ethanol; chloroform; water; N,N-dimethyl-formamide |
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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