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Chemical Structure| 859213-39-1 Chemical Structure| 859213-39-1

Structure of 859213-39-1

Chemical Structure| 859213-39-1

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Product Details of [ 859213-39-1 ]

CAS No. :859213-39-1
Formula : C9H6BrF3O2
M.W : 283.04
SMILES Code : O=C(O)C1=CC=C(CBr)C(C(F)(F)F)=C1
MDL No. :MFCD22492213
InChI Key :CMNCOLQPUHQRCN-UHFFFAOYSA-N
Pubchem ID :23145893

Safety of [ 859213-39-1 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H335-H314
Precautionary Statements:P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501
Class:8
UN#:3261
Packing Group:

Application In Synthesis of [ 859213-39-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 859213-39-1 ]

[ 859213-39-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 261952-01-6 ]
  • [ 859213-39-1 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 1.5h;Heating / reflux; irradiated with a 125 W lamp; Step 11.4: 4-Bromomethyl-3-trifluoromethyl-benzoic acid A suspension containing 16.33 g (0.08 mol) <strong>[261952-01-6]4-methyl-3-(trifluoromethyl)-benzoic acid</strong>, 17.08 g (0.096 mol) N-bromosuccinimide and 0.96 g (0.003 mol) dibenzoyl-peroxide in 500 mL tetrachloromethane is heated under reflux and irradiated with a 125 W lamp for 1.5 h. The mixture is cooled to 10° C. filtered and the filtrate concentrated to about 50 mL. The solid is filtered off, washed with a small amount of cold tetrachloromethane and dried. The title compound was used without further purification: mp. 136-140° C.; HPLC tR=3.40 min.
With sodium bromate; sodium hydrogensulfite; In Isopropyl acetate; water; at 30 - 60℃;Heating / reflux; Step 1 4-(bromomethyl)-3-trifluoromethylbenzoic acid To 60.0 g of <strong>[261952-01-6]4-methyl-3-trifluoromethylbenzoic acid</strong> was added 600 ml of isopropyl acetate. Under stirring at room temperature, a solution of 133.0 g of sodium bromate in 420 ml of water and a solution of 91.7 g of sodium hydrogensulfite in 180 ml of water were added in turn. The mixture was gradually heated from 30°C up to 50°C at intervals of 10°C and stirred until the color of the reaction solution disappeared. The aqueous layer was separated to remove, and to the organic layer were added a solution of 133.0 g of sodium bromate in 420 ml of water and a solution of 91.7 g of sodium hydrogensulfite in 180 ml of water, and then the mixture was gradually heated up to 60°C as above. After separation, to the organic layer were further added a solution of 133.0 g of sodium bromate in 420 ml of water and a solution of 91.7 g of sodium hydrogensulfite in 180 ml of water, and the mixture was gradually heated as above and heated to the temperature the mixture was finally refluxed. After the completion of the reaction, the reaction solution was separated, the organic layer was washed twice with a 5percent aqueous sodium thiosulfate solution and twice with 15percent saline, dried over anhydrous magnesium sulfate, and then the solvent was distilled off under reduced pressure. To the residue was added 120 ml of n-heptane, the mixture was stirred, and then the crystals were collected by filtration to obtain 50.0 g of the objective compound as colorless crystals. Melting point: 140-143°C
With sodium bromate; sodium hydrogensulfite; In water; ethyl acetate; at 20 - 50℃; Step 1: synthesis of 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid (35) To a solution of sodium bromate (1109 mg, 7.35 mmol) in H20 (3.3 mL) was added 4- methyl-3-trifluoromethyl-benzoic acid (500 mg, 2.449 mmol) in ethyl acetate (5 mL), followed by a solution of sodium bisulfite (765 mg, 7.35 mmol) in H20 (9 mL) over a period of about 15 min. The mixture was stirred overnight at room temperature and overnight at 50 °C. The mixture was poured in ether (50 mL). The aqueous layer was extracted twice with ether and the combined organic layer was washed with anhydrous Na2S203 solution, dried, filtered and concentrated in vacuo to give the crude 4- (bromomethyl)-3-(trifluoromethyl)benzoic acid 35 (563 mg, 81percent) which was used without further purification, (m/z) = 282 and 284 (M+H)+.
With sodium bromate; sodium hydrogensulfite; In Isopropyl acetate; water;Reflux; Step 1.Synthesis of 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid1.0 g of <strong>[261952-01-6]4-methyl-3-(trifluoromethyl)benzoic acid</strong> was dissolved in isopropyl acetate (q.s.).To the mixture, sodium bromate aqueous solution (10 ml, containing 2.2 g of sodium bromate) and sodium bisulfite aqueous solution (10 ml, containing 1.52 g of sodium bisulfite) were added alternatively with stirring.After addition, the solution became brownish red.The mixture was heated to reflux until the solution became colorless.Then the organic layer was separated.Again, to the mixture, sodium bromate aqueous solution (10 ml, containing 2.2 g sodium bromate) and sodium bisulfite aqueous solution (10 ml, containing 1.52 g sodium bisulfite) were added alternatively and the mixture was heated to reflux until the solution became colorless.Then the organic layer was separated.Continually, to the mixture, a sodium bromate aqueous solution (10 ml, containing 2.2 g sodium bromate) and a sodium bisulfite aqueous solution (10 ml, containing 1.52 g sodium bisulfite) were added alternatively, and the mixture was heated to reflux until the solution became colorless.Then the organic layer was separated.The organic layer was washed with 5percent sodium sulfate solution twice and 15percent sodium chloride solution twice, dried over anhydrous Na2SO4, filtered, concentrated under reduced pressure to dry.The is residue was stirred in petroleum ether, and filtered to give a white solid. m.p. 140-145° C.
With sodium bromate; sodium hydrogensulfite; In water; ethyl acetate; at 20 - 50℃; Step 1: synthesis of 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid (35) To a solution of sodium bromate (1109 mg, 7.35 mmol) in H2O (3.3 mL) was added <strong>[261952-01-6]4-methyl-3-trifluoromethyl-benzoic acid</strong> (500 mg, 2.449 mmol) in ethyl acetate (5 mL), followed by a solution of sodium bisulfite (765 mg, 7.35 mmol) in H2O (9 mL) over a period of about 15 min. The mixture was stirred overnight at room temperature and overnight at 50° C. The mixture was poured in ether (50 mL). The aqueous layer was extracted twice with ether and the combined organic layer was washed with anhydrous Na2S2O3 solution, dried, filtered and concentrated in vacuo to give the crude 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid 35 (563 mg, 81percent) which was used without further purification. (m/z)=282 and 284 (M+H)+.
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In tetrachloromethane; at 100℃; for 19h; A mixture of <strong>[261952-01-6]4-methyl-3-(trifluoromethyl)benzoic acid</strong> (3.95 g, 19.4 mmol), N-bromosuccinimide (3.84 g, 21.6 mmol) and 2,2?-azobisisobutyronitrile (300 mg, 1.82 mmol) in 200 mL carbontetrachloride was heated at 100 oC. After 18 h, additional portions of N-bromosuccinimide (800 mg, 4.49 mmol) and 2,2?-azobisisobutyronitrile (100 mg, 0.61 mmol) were added, and the mixture was heated at 100 oC for 1 h. The reaction mixture was cooled to room temperature, and filtered. The filtrate was concentrated to yield 4-(bromomethyl)-3-(trifluoromethyl)benzoic acid (4.6 g, 84 percent) which was taken onto the next step without purification.

 

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