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Chemical Structure| 76590-50-6 Chemical Structure| 76590-50-6

Structure of 76590-50-6

Chemical Structure| 76590-50-6

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Product Details of [ 76590-50-6 ]

CAS No. :76590-50-6
Formula : C9H5NO3
M.W : 175.14
SMILES Code : O=C(O)C(C1=CC=C(C#N)C=C1)=O
MDL No. :MFCD20639650

Safety of [ 76590-50-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302+H312+H332-H315-H319
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312

Application In Synthesis of [ 76590-50-6 ]

* 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 [ 76590-50-6 ]

[ 76590-50-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 623-00-7 ]
  • [ 76590-50-6 ]
  • [ 32446-66-5 ]
YieldReaction ConditionsOperation in experiment
96.3% With pyridine; potassium dihydrogenphosphate; palladium diacetate; copper(II) bis(trifluoromethanesulfonate); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In N,N-dimethyl acetamide at 120℃; for 12 h; Add N,N-dimethylacetamide (200 mL) to a 500 mL three-necked flask.2-(4-Cyanophenyl)formic acid (II) (35.1 g, 0.2 mol), 4-bromobenzonitrile (III) (72.6 g, 0.4 mol),Potassium phosphate (85.7 g, 0.4 mol), Pd(OAc) 2 (0.45 g, 0.002 mol), CuOTf (12.8 g, 0.06 mol),Pyridine (9.7 g, 0.12 mol) and 4,5-bisdiphenylphosphino-9,9-dimethyloxaxan (2.32 g, 0.004 mol),Stirring, heating to 120 ° C, reaction for 12 hours,The reaction was completely detected by HPLC (2-(4-cyanophenyl)formic acid (II) content was less than 1percent), and the temperature was lowered to room temperature.The solid was slowly added with water, and the solid was dissolved with ethyl acetate and then extracted (50 mL x 3).The resulting organic phase was washed with 5percent aqueous HCl (100 mL) and sat. sodium chloride (100 mL).Dry over anhydrous sodium sulfate, EtOAc (EtOAc m.)The product was obtained as a white solid (44.7 g, yield: 96.3percent).
References: [1] Patent: CN108409604, 2018, A, . Location in patent: Paragraph 0055-0060; 0061; 0062; 0063; 0064.
 

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