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Chemical Structure| 52107-66-1 Chemical Structure| 52107-66-1

Structure of 52107-66-1

Chemical Structure| 52107-66-1

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Product Details of [ 52107-66-1 ]

CAS No. :52107-66-1
Formula : C8H6IN
M.W : 243.04
SMILES Code : N#CC1=CC=CC(I)=C1C
MDL No. :MFCD09025696
InChI Key :ZCBCXMRTOKVFQF-UHFFFAOYSA-N
Pubchem ID :23091876

Safety of [ 52107-66-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362

Application In Synthesis of [ 52107-66-1 ]

* 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 [ 52107-66-1 ]

[ 52107-66-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 67442-07-3 ]
  • [ 52107-66-1 ]
  • 3-(2-chloroacetyl)-2-methylbenzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; In tetrahydrofuran; hexane; at -78℃; for 0.25h; Step A: 3-(2-Chloroacetyl)-2-methylbenzonitrile; To a solution of 3-iodo-2-methylbenzonitrile (7.71 g, 31.7 mmol) and 2-chloro-N-methoxy-Nmethylacetamide(6.55 g, 47.6 mmol) in THF (100 mL) at -78 °C was added n-butylithium (2.5Min hexanes, 14.0 mL, 34.9 mmol) dropwise. After complete addition, the mixture was stirred15 min. at -78 °C, then quenched with the dropwise addition of 1 N HCl. The mixture was partitioned between EtOAc/water and the layers separated. The aqueous was extracted withEtOAc (2x) and the combined organic layers were washed with brine, dried (magnesium sulfate),filtered and concentrated. Recrystallization of the resulting residue from hexanes provided 3-(2-chloroacetyl)-2-methylbenzonitrile: 1H NMR (500 MHz, CDCh), 8 7.76 (m, 2H), 7.41 (m, 1H),4.55 (s, 2H), 2.68 (s, 3H).
In tetrahydrofuran; hexane; at -78℃; for 0.25h; To a solution of 3-iodo-2-methylbenzonitrile (7.71 g, 31.7 mmol) and <strong>[67442-07-3]2-chloro-N-methoxy-N-methylacetamide</strong> (6.55g, 47.6 mmol) in THF (100 mL) at -78 °C was added n-butylithium (2.5 M in hexanes, 14.0 mL, 34.9 mmol) dropwise.After complete addition, the mixture was stirred 15 min. at -78 °C, then quenched with the dropwise addition of 1 NHCl. The mixture was partitioned between EtOAc/water and the layers separated. The aqueous was extracted withEtOAc (2x) and the combined organic layers were washed with brine, dried (magnesium sulfate), filtered and concentrated.Recrystallization of the resulting residue from hexanes provided 3-(2-chloroacetyl)-2-methylbenzonitrile:1H NMR (500 MHz, CDCl3), delta 7.76 (m, 2H), 7.41 (m, 1H), 4.55 (s, 2H), 2.68 (s, 3H).
 

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