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[ CAS No. 61964-08-7 ]

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2D
Chemical Structure| 61964-08-7
Chemical Structure| 61964-08-7
Structure of 61964-08-7 *Storage: {[proInfo.prStorage]}

Quality Control of [ 61964-08-7 ]

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Product Details of [ 61964-08-7 ]

CAS No. :61964-08-7MDL No. :MFCD05864561
Formula : C8H9NO Boiling Point : 295.9°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :135.16Pubchem ID :12445339
Synonyms :

Computed Properties of [ 61964-08-7 ]

TPSA : 35.2 H-Bond Acceptor Count : 2
XLogP3 : 0.5 H-Bond Donor Count : 1
SP3 : 0.25 Rotatable Bond Count : 0

Safety of [ 61964-08-7 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P280-P305 P351 P338UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 61964-08-7 ]

  • Upstream synthesis route of [ 61964-08-7 ]
  • Downstream synthetic route of [ 61964-08-7 ]

[ 61964-08-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 52771-99-0 ]
  • [ 61964-08-7 ]
YieldReaction ConditionsOperation in experiment
98% With tin(II) chloride dihdyrate In ethanol at 70℃; for 1.00 h; Step 2
The compound 8 (5.63 g, 34.1 mmol) was dissolved in ethanol (56 mL).
Tin chloride dihydrate (23.1 g, 102 mmol) was added to the solution.
The mixture was stirred at 70°C for 1 hour.
After cooled to room temperature, water and 2 mol/L aqueous solution of sodium hydroxide were added to the reaction mixture to adjust the pH to 7.
The reaction mixture was extracted with ethyl acetate.
The organic layer was washed by brine.
The solvent was evaporated under reduced pressure to give the crude product of the compound 9 (4.6 g, yield 98percent).
1H-NMR (CDCl3) δ: 3.71 (br s, 2H), 5.02 (s, 4H), 6.57 (s, 1H), 6.60 (dd, J = 7.9, 2.0 Hz, 1H), 7.01 (d, J = 7.9 Hz, 1H).
Reference: [1] Patent: EP3287443, 2018, A1. Location in patent: Paragraph 0585; 0587
[2] Patent: US4144341, 1979, A
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  • [ 61964-08-7 ]
Reference: [1] Patent: WO2005/37796, 2005, A1. Location in patent: Page/Page column 174
[2] Patent: WO2006/2342, 2006, A1. Location in patent: Page/Page column 136-137
[3] Patent: EP3287443, 2018, A1
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