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Chemical Structure| 96440-78-7 Chemical Structure| 96440-78-7

Structure of 96440-78-7

Chemical Structure| 96440-78-7

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Product Details of [ 96440-78-7 ]

CAS No. :96440-78-7
Formula : C6H11N3
M.W : 125.17
SMILES Code : CC(C)(C)C1=NNC=N1
MDL No. :MFCD11847493

Safety of [ 96440-78-7 ]

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

Application In Synthesis of [ 96440-78-7 ]

* 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 [ 96440-78-7 ]

[ 96440-78-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 234082-35-0 ]
  • [ 96440-78-7 ]
  • 4-(3-(tert-butyl)-1H-1,2,4-triazol-1-yl)-3-chlorobenzoic acid [ No CAS ]
  • 2
  • [ 234082-35-0 ]
  • [ 96440-78-7 ]
  • methyl 4-(3-(tert-butyl)-1H-1,2,4-triazol-1-yl)-3-chlorobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
22.4% With sodium carbonate; In N,N-dimethyl-formamide; at 120℃; for 12h; To a solution of 3-tert-butyl-1H-1,2,4-triazole (300 mg, 2.4 mmol, CAS: 96440-78-7) and methyl 3-chloro-4-fluoro-benzoate (1.36 g, 7.19 mmol) in DMF (15 mL) was added Na2CO3 (762 mg, 7.19 mmol). The mixture was stirred at 120 C for 12 h. The reaction mixture was filtered and purified by reverse phase chromatograph (0.05% v/v FA) to get desired product (150 mg, 0.510 mmol, 22.4% yield) as light yellow solid. MS (ESI): m/z = 294.5 [M+H]+.
 

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