86404-63-9|1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone| Ambeed

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CAS No. :	86404-63-9
Formula :	C₁₀H₇F₂N₃O
M.W :	223.18
SMILES Code :	FC1=CC=C(C(CN2N=CN=C2)=O)C(F)=C1
MDL No. :	MFCD02093825
InChI Key :	XCHRPVARHBCFMJ-UHFFFAOYSA-N
Pubchem ID :	588080

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Yield	Reaction Conditions	Operation in experiment
48.7%		Under nitrogen atmosphere, 9.35 g of zinc powder and 0.47 g of lead are introducedto 53 mL of dry tetrahydrofuran (THF) and the mixture is agitated for 3 hours under reflux. The reaction mixture is cooled to 25C and agitated continuously for 16 hours. In a separate container, 7.42 g of iodine is dissolved into 21 mL of dry tetrahydrofuran (THF) and the resultant solution is added dropwise to the reaction mixture over 80 minutes. Next, the reaction mixture is warmed to 45C and then cooled to 0C.[119] At room temperature, 6.53 g of 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone and 7.01 g of 6-(1-bromo ethyl)-4-chloro-5-fluoropyrimidine are dissolved into 53 mL of tetrahydrofuran (THF) and the resultant solution is added dropwise gradually to the reaction mixture, while maintaining the reaction temperature at 5C or lower. The reaction mixture is warmed to 25C and 8.84 g of glacial acetic acid dissolved in 84 mL of purified water is added dropwise to the reaction mixture. The solid metal residueis removed by filtering, the solvent is distilled off under reduced pressure, and the reaction product is extracted twice with 84 mL of ethyl acetate (EA). The extract is washed with 3.22 g of disodium ethylenediamine tetraacetate dihydrate dissolved in 161 mL of purified water, and further washed with 30 mL of saline. The organic layer is concentrated to a final volume of 56 mL, and a solution containing 1.2 g of hydrochloric acid in 6 mL of isopropanol is added dropwise thereto at 25C. The resultant crystals are filtered, washed with 5 mL of EA, and dried under reduced pressure for 12 hours at 50C to obtain 5.99 g of the target compound (yield 48.7%, purity 96.2%, HPLC, detected at a wavelength of 256 nm, 18C 4.6 X 250 mm, mobile phase 60% ACN, flow rate 1 mL/min).[120] 1H-NMR (200MHz, DMSO-d6) δ (ppm) : 8.85(1H), 8.731H), 7.93(1H), 7.28~7.16(2H), 6.95~6.89(1H), 5.83(1H), 4.81(1H), 4.54(1H), 3.92(1H), 1.13(3H).
		A mixture of zinc dust (300 gm; from step I above) and lead powder (15.2 gm) in tetrahydrofuran (1000 mL) at ambient temperature was stirred under anhydrous condition with nitrogen blanketing. The stirred mixture was heated to 45 C.-50 C. and then cooled to 30 C.-35 C. followed by the addition of bromine (180 gm) at 45 C.-50 C. The reaction mixture was stirred for 30 minutes. A solution of 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone (200 gm; Formula III) in dichloromethane (1800 mL) was added to the reaction mixture at 45 C.-50 C. followed by cooling to 30 C.-40 C. To the reaction mixture, a solution of 6-(1-bromoethyl)-4-chloro-5-fluoropyrimidine (entire quantity from Step II) in dichloromethane (200 mL) was added at 30 C.-40 C. This was stirred for 30 minutes to 2 hours and then cooled to 15 C.-20 C. Acetic acid (300 gm) was added to it. The mixture obtained was filtered and washed with dichloromethane (2*400 mL). The solvents were recovered under reduced pressure at 45 C.-50 C. to provide an oily residue. To the oily residue, dichloromethane (1000 mL) was added. This mixture was stirred and cooled to 15 C.-20 C. followed by the addition of de-ionized water (1000 mL) and concentrated hydrochloric acid (200 mL). This was allowed to settle and the layers were separated. The organic layer was washed with 2% w/v aqueous ethylenediaminetetraacetic acid solution (EDTA solution; 1000 mL) at 15 C.-20 C. De-ionized water (1000 mL) was added to the organic layer and pH was adjusted with about 40% w/v aqueous sodium hydroxide solution (98 mL) at 15 C.-20 C. This was allowed to settle and the layers were separated. The solvent was recovered from the organic layer under reduced pressure (50-500 torr) at 35 C.-45 C. and oily residue was obtained. Acetone (400 mL) was added to the residue, stirred and then solvent was recovered under reduced pressure (50-500 torr) at 35 C.-45 C. To the so obtained oily residue, acetone (1000 mL) was further added, the mixture was stirred and then cooled to 20 C.-25 C. To the resultant mixture, isopropanol hydrochloride (180 gm) was added and it was stirred for about 2 hours at 20 C.-25 C. The slurry so obtained was cooled to 0 C.-5 C. and stirred for 60 minutes at 0 C.-5 C. The solid obtained was filtered and washed with acetone (600 mL) at the same temperature. The solid was dried at 40 C.-50 C. % Yield: 47.8 w.r.t compound of Formula III % HPLC purity: 95.91%
	With bromine; zinc(II) chloride; zinc; In tetrahydrofuran; at 15℃;Inert atmosphere;	Nitrogen protection, under 15 ±5 C, adding THF to the flask (80g), compound III (10g), stirring to dissolves clear, adding ZnCl2(6.8g), zinc powder (4.3g), dropping compound IV (15g) THF of (80g) solution, then adding bromine (1.3g), reaction 3 hours after the end of the, post-processing with the embodiment 1, to obtain crude products (11.1g, yield 59.1%), liquid detection of A display impurity content is 0.5%.

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Disposal
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P501	Dispose of contents/container to ...
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1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone

CAS No.: 86404-63-9

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Product Details of [ 86404-63-9 ]

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Application In Synthesis [ 86404-63-9 ]

[ 86404-63-9 ] Synthesis Path-Downstream 1~1

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed