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Chemical Structure| 940062-11-3 Chemical Structure| 940062-11-3

Structure of 940062-11-3

Chemical Structure| 940062-11-3

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Product Details of [ 940062-11-3 ]

CAS No. :940062-11-3
Formula : C9H10ClNO2
M.W : 199.63
SMILES Code : O=C(OC)C1=CC=C(CN)C(Cl)=C1
MDL No. :MFCD10566566
Boiling Point : No data available
InChI Key :VXLLMVXXEXMLNL-UHFFFAOYSA-N
Pubchem ID :40151823

Safety of [ 940062-11-3 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302
Precautionary Statements:P280-P305+P351+P338

Application In Synthesis of [ 940062-11-3 ]

* 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 [ 940062-11-3 ]

[ 940062-11-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 74733-30-5 ]
  • [ 940062-11-3 ]
YieldReaction ConditionsOperation in experiment
With ammonia; In ethanol; at 20℃; for 1h; To a saturated solution of ammonia in ethanol (170ml) was added <strong>[74733-30-5]methyl 4-bromomethyl-3-chlorobenzoate</strong> from Example Al (5.5g, 20.9mmol). The mixture was stirred at room temperature for lhr and then concentrated in vacuo. The residue was triturated with diethyl ether and the resultant white crystals were filtered off and washed with more diethyl ether. To a solution of this solid in water (100ml) were added solutions of (BOC)20 (5.0g, 23.0mmol) in dioxan (100ml) and sodium hydroxide (1.86g, 46.0mmol) in water (100ml).The mixture was stirred at room temperature for 18h and then concentrated in vacuo. The aqueous residue was acidified with citric acid and extracted with chloroform/IP A. The organic layer was washed with water, dried over MgS04, and concentrated in vacuo to give a white solid; yield 2.8g (67%).
With ammonia; In methanol; at 20℃; for 1.5h; Methyl 3-chloro-4-methylbenzoate (0.30 mL, 2.0 mmol) was dissolved in carbon tetrachloride (5 mL), N-bromosuccinimide (0.39 g, 2.2 mmol) and benzoyl peroxide (48 mg, 0.20 mmol) were added, and the mixture was stirred at 80 C. overnight. The reaction mixture was filtered and concentrated under reduced pressure, 8 mol/L ammonia-methanol solution was added to the obtained residue, and the mixture was stirred at room temperature for 90 min. The reaction mixture was concentrated under reduced pressure, and the obtained residue was dissolved in dichloromethane (5 mL). A-1 (0.36 g, 1.2 mmol), WSC hydrochloride (0.29 g, 1.5 mmol) and HOAt (0.16 g, 1.2 mmol) were added, and the mixture was stirred at room temperature overnight. The reaction mixture was concentrated under reduced pressure, and the obtained residue was purified by reversed-phase high performance liquid chromatography (water-acetonitrile, each containing 0.1% trifluoroacetic acid) to give the title compound (0.40 g, 0.84 mmol, 42%).
 

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