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Chemical Structure| 117738-74-6 Chemical Structure| 117738-74-6

Structure of 117738-74-6

Chemical Structure| 117738-74-6

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Product Details of [ 117738-74-6 ]

CAS No. :117738-74-6
Formula : C8H6BrClO2
M.W : 249.49
SMILES Code : O=C(OC)C1=CC=C(Br)C(Cl)=C1
MDL No. :MFCD11045619
Boiling Point : No data available
InChI Key :BPJMNAWSHVKGHE-UHFFFAOYSA-N
Pubchem ID :22366763

Safety of [ 117738-74-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Application In Synthesis of [ 117738-74-6 ]

* 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.

  • Upstream synthesis route of [ 117738-74-6 ]

[ 117738-74-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 117738-74-6 ]
  • [ 214759-66-7 ]
YieldReaction ConditionsOperation in experiment
43.7% With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 100℃; (Step 3) (0896) A mixture of methyl 4-bromo-3-chlorobenzoate (5.84 g, 23.41 mmol), tetrakis(triphenylphosphine)palladium (1.352 g, 1.17 mmol), copper(I) cyanide (1.484 mL, 23.41 mmol) and DMF (50 mL) was stirred at 100°C overnight. The reaction mixture was allowed to be cooled to room temperature, saturated brine was added thereto, and the mixture was extracted with ethyl acetate. The organic layer was washed with saturated brine, and dried over magnesium sulfate, and the solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography (solvent gradient; 5→50percent ethyl acetate/hexane) to give methyl 3-chloro-4-cyanobenzoate (2.0 g, 10.22 mmol, 43.7percent) as a colorless solid. 1H-NMR(300MHz,CDCl3):δ4.01(3H,s),7.92(1H,d,J=8.7Hz),8.38(1H,dd,J=8 .1,1.7Hz),8.46(1H,d,J=1.5Hz).
References: [1] Patent: EP2975031, 2016, A1, . Location in patent: Paragraph 0896.
 

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