172264-69-6|3-Phenyl-1-(o-tolyl)prop-2-yn-1-one| Ambeed

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CAS No. :	172264-69-6
Formula :	C₁₆H₁₂O
M.W :	220.27
SMILES Code :	O=C(C1=CC=CC=C1C)C#CC2=CC=CC=C2
MDL No. :	N/A

Yield	Reaction Conditions	Operation in experiment
91%	With potassium phosphate; In N,N-dimethyl-formamide; for 4h;Reflux;	General procedure: Aryl boronic acid (1.0 mmol), aryl iodide (1.0 mmol), NitmtaaDFNS (6 mg), DMF (10 mL) and K3PO4 (5 mmol) were released to a100 mL autoclave. The autoclave was closed, purified twice with carbonmonoxide gas, pressurized with 2 MPa of carbon monoxide, and thenheated under reflux for 4 h. Then, the reaction blend was cooled to roomtemperature and the remaining CO gas was carefully evacuated and the reactor was opened. The reaction was monitored by TLC. Uponcompletion, ethanol was released to the reaction blend and the catalystwas isolated by filtration. Then the solvent was eliminated from thesolution under decreased pressure and the final product was purified byrecrystallization employing ethyl acetate/n-hexane.
89%	With triethylamine; In water; at 130℃; under 22502.3 Torr; for 6h;Autoclave;	In a typical experiment, known quantities of iodobenzene (1.0 mmol), phenylacetylene (1.2 mmol), P(DVB-IL)-Pd (20 mg, Pd 0.5 mol %), Et3N (0.4 mL, 2.4 mmol), and distilled water (5.0 mL) were charged into the reactor. The autoclave was closed, purged three times with CO, pressurized to 3.0 MPa with CO, and then stirred at 130 C for 6 h. After cooling down to room temperature, the reaction mixture was analyzed by GC-MS and then worked up by removing water under vacuum and the residue was purified by chromatography on silica gel (eluting solvent hexane:ethyl acetate).
75%	With triethylamine; In 1,2-dimethoxyethane; at 80℃; under 3040.2 Torr; for 7h;Autoclave;Catalytic behavior;	General procedure: To a 100 mL autoclave, aryl iodide (1 mmol), alkyne (1.15 mmol),Pd(II)APTESK10 (0.03 g), Et3N (2 mmol) and solvent (10 mL) wereadded. The autoclave was closed, flushed two times with carbon monoxide, pressurized with 4 atm of CO, and heated at 80 C for 7 h. After the completion of the reaction, the reactor was cooled to room temperature, and the remaining CO gas was carefully vented, and the reactor was opened. The reactor vessel was thoroughly washed with ethyl acetate (3 × 10 mL) to remove any trace of product and catalyst if present. The catalyst was filtered, and the filtrate washed with brine (2 × 10 mL), dried over anhydous Na2SO4, and the solvent evaporated under vacuum. Purification of residue was carried out by column chromatography (silica gel, 120-200 mesh,petroleum ether/ethyl acetate) to afford the desired product.

60%	With triethylamine; In N,N-dimethyl-formamide; at 80℃; under 760.051 Torr; for 6h;Schlenk technique;	General procedure: To a 50 mL Schlenk flask were added aryl iodide (1 mmol), alkyne(1.2 mmol), Et3N (3 mmol), Pd/DNA (containing 0.01 mmol of Pd) and3 mL of DMF. The flask was cooled in liquid nitrogen, evacuated andconnected with CO balloon. The reaction mixture was stirred for 6 h at80 C. After that time, the flask was cooled down to ambient temperatureand 5 mL of H2O was added. The products were separated by extraction,using 3×7 mL of Et2O, and analyzed by GC-FID with an internalstandard (mesitylene, 0.076 mL).
100%Chromat.	With bis-[1-(5’-diphenylphosphinothiazol-2’-yl)-imidazolyl]dichloropalladium(II); triethylamine; In N,N-dimethyl-formamide; at 90℃; under 7500.75 Torr; for 1.5h;Autoclave;	General procedure: In a typical experiment, the isolated crystalline precatalyst 1A (or 2A, 0.005 mmol) was sequentially mixed with 3 mL of solvent (DMF or [Bmim]PF6 if required), iodobenzene (5mmol), phenylacetylene (6 mmol), and Et3N (7.5 mmol). The obtained mixture was placed in a sealed Teflon-lined stainless steel autoclave, purged with syngas (CO, 1.0 MPa) and then stirred vigorously at the required temperature for the appointed time. Upon completion of the reaction, the mixture wasc ooled to room temperature and the pressure was carefully released. The reaction mixture was extracted with diethyl ether(5 mL 3). The ether fractions were combined and then analyzedby GC to determine the conversion of PhI (1-dodecane as an internal standard) and the selectivity for the carbonylative products (normalization method). The structures of the carbonylative products were further confirmed by GC-MS.
95%Chromat.	With C37H29Br2N3OPd; triethylamine; In toluene; at 100℃; under 15001.5 Torr; for 18h;Autoclave; Sealed tube;	Add in a 50 mL autoclave and add 5 mL of toluene.1 mmol 2-methyliodobenzene, 1.2 mmol phenylacetylene, 2.0 mmol triethylamine,0.5 mol% benzimidazole nitrogen heterocyclic carbene palladium metal complex (relative to iodobenzene).The reactor was sealed, and the reactor was replaced three times with carbon monoxide to seal the reactor.The CO gas pressure is 2.0 MPa,The temperature is slowly increased to 100 C by the temperature controller.The reaction was carried out for 18 hours, cooled to room temperature, and the kettle was discharged.The liquid obtained by the reaction was qualitatively analyzed by Agilent 6890/5973 GC/MS, and the target product was obtained.1-(2-tolyl)-3-phenyl-2-propyn-1-oneThe selectivity is greater than 99% and the isolated yield is 75%.

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CAS No.: 172264-69-6

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CAS No.: 172264-69-6

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[ 172264-69-6 ] Synthesis Path-Downstream 1~1

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Physical hazards
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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
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