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[ CAS No. 1247503-48-5 ]

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2D
Chemical Structure| 1247503-48-5
Chemical Structure| 1247503-48-5
Structure of 1247503-48-5 *Storage: {[proInfo.prStorage]}

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Product Details of [ 1247503-48-5 ]

CAS No. :1247503-48-5MDL No. :MFCD16697752
Formula : C8H6F3NO3 Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :221.13Pubchem ID :21253041
Synonyms :

Computed Properties of [ 1247503-48-5 ]

TPSA : 59.4 H-Bond Acceptor Count : 7
XLogP3 : 2.1 H-Bond Donor Count : 1
SP3 : 0.25 Rotatable Bond Count : 3

Safety of [ 1247503-48-5 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1247503-48-5 ]

  • Downstream synthetic route of [ 1247503-48-5 ]

[ 1247503-48-5 ] Synthesis Path-Downstream   1~7

  • 2
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  • [ 74-88-4 ]
  • [ 1373862-21-5 ]
YieldReaction ConditionsOperation in experiment
45% With potassium carbonate; In ISOPROPYLAMIDE; at 20.0℃; for 4.0h; A mixture of <strong>[1247503-48-5]6-(2,2,2-trifluoroethoxy)picolinic acid</strong> (2.40 g, 10.9 mmol, Step-1), methyl iodide (3.39 mL, 54.3 mmol) and potassium carbonate (4.50 g, 32.6 mmol) in N,N-dimethylacetamide (54 mL) is stirred at room temperature for 4 hours. The reaction mixture is poured into water (100 mL) and extracted with n-hexane / ethyl acetate (1:10, 100 mL). The organic layer is washed with water (100 mL), dried over sodium sulfate, and concentrated in vacuo. The residue is purified by column chromatography on silica gel eluting with n-hexane / ethyl acetate (5:1) to give 1.14 g (45% yield) of the title compound as colorless oil.1H-NMR (270 MHz, CDCl3) delta 7.82-7.74 (2H, m), 7.06 (1H, dd, J = 7.3, 2.0 Hz), 4.86 (2H, q, J = 8.6 Hz), 3.96 (3H, s), MS (ESI) m/z: 236 (M+H)+.
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  • [ 1248200-87-4 ]
  • 4
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  • [ 1250036-52-2 ]
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  • [ 1373862-22-6 ]
  • 6
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  • [ 1250054-65-9 ]
  • 7
  • [ 67-56-1 ]
  • [ 1247503-48-5 ]
  • [ 1373862-21-5 ]
YieldReaction ConditionsOperation in experiment
88% With sulfuric acid; at 20.0℃; for 20.0h; To a solution of <strong>[1247503-48-5]6-(2,2,2-trifluoroethoxy)picolinic acid</strong> (2.2 g, 10 mmol, 1.0 equiv) in methanol (20 mL) were added 2 drops of H2SO4 (con.). The mixture was stirred at 20C for 20 hours, diluted with H2O (100 mL) and extracted with DCM (3*20 mL). The combined organic phase was dried over anhydrous sodium sulfite and concentrated in vacuo. The residue was purified by silica gel chromatography (PE/EA = 20/1) to afford the title compound methyl 6-(2,2,2-trifluoroethoxy)picolinate as a colorless oil (2.1 g, 88% yield). LC-MS: m/z 236.1 (M+H)+
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