CAS No.101987-86-4,Benzenepropanoic acid,3-chloro-2,4,5-trifluoro-b-oxo-, ethyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	101987-86-4
Name:	Benzenepropanoic acid,3-chloro-2,4,5-trifluoro-b-oxo-, ethyl ester
Article Data:	4
Cas Database

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
Solubility:	N/A
Appearance:	N/A
Hazard Symbols:	N/A
Risk Codes:	N/A
Safety:
Transport Information:	N/A
PSA:	43.37000
LogP:	2.89320

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

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;

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

Conditions	Yield
With hydrogenchloride; n-butyllithium In tetrahydrofuran
With hydrogenchloride; n-butyllithium In tetrahydrofuran

...Expand

: 101513-77-3
3-Chloro-2,4,5-trifluorobenzoic acid

: 101987-86-4
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate

Conditions

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

: 101513-78-4
3-Chloro-2,4,5-trifluorobenzoyl chloride

: 101987-86-4
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate

Conditions

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

: C14H12ClF3O5

: 101987-86-4
ethyl β-(3-chloro-2,4,5-trifluorophenyl)-β-oxopropionate

Conditions

Conditions	Yield
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

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%

...Expand

: 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

Conditions	Yield
With potassium carbonate In ethanol; chloroform; water; N,N-dimethyl-formamide

...Expand

: 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

Conditions	Yield
With acetic anhydride In ethanol; chloroform; toluene

...Expand

: 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

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

...Expand

: 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

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

...Expand

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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