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[ CAS No. 53005-44-0 ]

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Chemical Structure| 53005-44-0
Chemical Structure| 53005-44-0
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Product Details of [ 53005-44-0 ]

CAS No. :53005-44-0 MDL No. :MFCD10699539
Formula : C9H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :147.17 g/mol Pubchem ID :590226
Synonyms :

Safety of [ 53005-44-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 53005-44-0 ]

  • Upstream synthesis route of [ 53005-44-0 ]
  • Downstream synthetic route of [ 53005-44-0 ]

[ 53005-44-0 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 773837-37-9 ]
  • [ 100-84-5 ]
  • [ 21883-13-6 ]
  • [ 53078-69-6 ]
  • [ 53005-44-0 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 44, p. 11288 - 11291
  • 2
  • [ 773837-37-9 ]
  • [ 100-84-5 ]
  • [ 21883-13-6 ]
  • [ 53078-69-6 ]
  • [ 53005-44-0 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 44, p. 11288 - 11291
  • 3
  • [ 53005-44-0 ]
  • [ 73289-66-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 29, p. 8536 - 8538[2] Angew. Chem., 2017, vol. 129, # 29, p. 8656 - 8658,3
  • 4
  • [ 1030446-72-0 ]
  • [ 53005-44-0 ]
YieldReaction ConditionsOperation in experiment
75% With 1,1'-carbonyldiimidazole In dichloromethane at 20℃; for 15 h; To intermediate 144 (7.50 g, 45.41 mmol) in dichloromethane (55 ml), Ν,Ν'-dicarbonyl diimidazole (8.09 g, 49.95 mmol) was added and stirred at room temperature for 15h. The reaction mass was quenched with water, extracted with dichloromethane, dried over sodium sulphate and concentrated to afford the title compound as brown solid (5.0 g , 75percent). -NMR (δ ppm, CDCI3, 400 MHz): 7.41 (t, J = 8.1 Hz, 1 H), 6.87 (d, J = 7.7 Hz, 1 H), 6.78 (d, J = 8.5 Hz, 1 H), 3.91 (s, 3H), 2.50 (s, 3H).
75% With 1,1'-carbonyldiimidazole In dichloromethane at 20℃; for 15 h; Intermediate 145
2-methoxy-6-methylbenzonitrile:
To intermediate 144 (7.50 g, 45.41 mmol) in dichloromethane (55 ml), N,N'-dicarbonyl diimidazole (8.09 g, 49.95 mmol) was added and stirred at room temperature for 15 h.
The reaction mass was quenched with water, extracted with dichloromethane, dried over sodium sulphate and concentrated to afford the title compound as brown solid (5.0 g, 75percent).
1H-NMR (δ ppm, CDCl3, 400 MHz): 7.41 (t, J=8.1 Hz, 1H), 6.87 (d, J=7.7 Hz, 1H), 6.78 (d, J=8.5 Hz, 1H), 3.91 (s, 3H), 2.50 (s, 3H).
Reference: [1] Patent: WO2012/151525, 2012, A1, . Location in patent: Page/Page column 132
[2] Patent: US2012/289496, 2012, A1, . Location in patent: Page/Page column 115
  • 5
  • [ 38197-43-2 ]
  • [ 53005-44-0 ]
Reference: [1] Patent: WO2013/62892, 2013, A1, . Location in patent: Page/Page column 40; 41
[2] Patent: WO2013/90271, 2013, A1, . Location in patent: Page/Page column 70
  • 6
  • [ 139583-90-7 ]
  • [ 53005-44-0 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 9, p. 2700 - 2705
  • 7
  • [ 67-56-1 ]
  • [ 529-19-1 ]
  • [ 53005-44-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 29, p. 8536 - 8538[2] Angew. Chem., 2017, vol. 129, # 29, p. 8656 - 8658,3
[3] Journal of Organic Chemistry, 2012, vol. 77, # 18, p. 8362 - 8366
  • 8
  • [ 66897-24-3 ]
  • [ 53005-44-0 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 9, p. 2700 - 2705
  • 9
  • [ 139583-86-1 ]
  • [ 53005-44-0 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 9, p. 2700 - 2705
  • 10
  • [ 139583-88-3 ]
  • [ 53005-44-0 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 9, p. 2700 - 2705
  • 11
  • [ 544-92-3 ]
  • [ 50868-73-0 ]
  • [ 53005-44-0 ]
Reference: [1] Synthesis, 1999, # 12, p. 2045 - 2048
  • 12
  • [ 54884-55-8 ]
  • [ 53005-44-0 ]
Reference: [1] Patent: WO2012/151525, 2012, A1,
[2] Patent: US2012/289496, 2012, A1,
  • 13
  • [ 22061-78-5 ]
  • [ 53005-44-0 ]
Reference: [1] Patent: WO2013/90271, 2013, A1,
  • 14
  • [ 773837-37-9 ]
  • [ 100-84-5 ]
  • [ 21883-13-6 ]
  • [ 53078-69-6 ]
  • [ 53005-44-0 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 44, p. 11288 - 11291
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