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Chemical Structure| 64695-92-7 Chemical Structure| 64695-92-7

Structure of 64695-92-7

Chemical Structure| 64695-92-7

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Product Details of [ 64695-92-7 ]

CAS No. :64695-92-7
Formula : C8H6FNO4
M.W : 199.14
SMILES Code : CC1=C(C=C(C(F)=C1)[N+]([O-])=O)C(O)=O
MDL No. :MFCD11847453
Boiling Point : No data available
InChI Key :IBZJPGGBZMXXCE-UHFFFAOYSA-N
Pubchem ID :22313101

Safety of [ 64695-92-7 ]

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

Application In Synthesis of [ 64695-92-7 ]

* 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 [ 64695-92-7 ]

[ 64695-92-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 321-21-1 ]
  • [ 64695-92-7 ]
  • [ 1079991-68-6 ]
YieldReaction ConditionsOperation in experiment
60% With sulfuric acid; potassium nitrate; at 0 - 20℃; for 6.0h;Inert atmosphere; [000146] To a stirred solution of 4-fluoro-2-methylbenzoic acid 83 (500 mg, 3.24 mmol) in concentrated sulfuric acid (2.5 mL) under inert atmosphere was added potassium nitrate (655 mg, 6.49 mmol) at 0 C; warmed to RT and stirred for 6 h. The reaction was monitored by TLC; after completion of the reaction, the reaction mixture was quenched with ice water (20 mL), filtered the precipitated solid and dried in vacuo to obtain the crude. The crude was purified through silica gel column chromatography using 5% MeOH/ CH2C12 to afford compound 84 (300 mg, 60%) as brown syrup. TLC: 10% MeOH/ CH2C12 (R 0.3); 1H-NMR (DMSO-d6, 500 MHz): oe 13.56 (br s, 1H), 8.52 (d, J= 8.0 Hz, 1H), 7.61 (d, J 12.5 Hz, 1H), 2.63 (s, 3H).
With nitric acid; acetic acid; at 80℃; for 6.0h;Inert atmosphere; To a stirred solution of 4-fluoro-2-methylbenzoic acid 16 (10 g, 64.51 mmol) in acetic acid (50 mL) under inert atmosphere was added fuming nitric acid (50 mL) at RT and heated to 80 C for 6 h. The reaction was monitored by TLC; after completion of the reaction, the reaction mixture was diluted with ice cold water (100 mL). The precipitate was filtered anddried in vacuo to afford mixture of compounds 17 and 18 (5.3 g, 40%) as white solid. TLC: 70%EtOAc/ hexanes(R 0.4); ?H NMR (DMSO-d6, 400 MHz): oe 13.30 (br s, 2H), 8.52 (d, J = 8.0Hz, 2H), 8.10 (dd, J= 8.9 5.9, Hz, 1H), 7.60 (d, J= 12.5 Hz, 2H), 7.56 (t, J= 9.3 Hz, 1H), 2.63(s, 6H), 2.48 (s, 3H); (?H NMR showed mixture of compounds 17 & 18 in the ratio of 2: 1).
 

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