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[ CAS No. 874-90-8 ]

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2D
Chemical Structure| 874-90-8
Chemical Structure| 874-90-8
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Product Details of [ 874-90-8 ]

CAS No. :874-90-8MDL No. :MFCD00001818
Formula : C8H7NO Boiling Point : 256-257°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :133.15Pubchem ID :70129
Synonyms :

Computed Properties of [ 874-90-8 ]

TPSA : 33 H-Bond Acceptor Count : 2
XLogP3 : - H-Bond Donor Count : 0
SP3 : 0.13 Rotatable Bond Count : 1

Safety of [ 874-90-8 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P280-P305+P351+P338UN#:N/A
Hazard Statements:H302Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 874-90-8 ]

  • Upstream synthesis route of [ 874-90-8 ]
  • Downstream synthetic route of [ 874-90-8 ]

[ 874-90-8 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 79-19-6 ]
  • [ 874-90-8 ]
  • [ 1014-25-1 ]
Reference: [1] Russian Chemical Bulletin, 1995, vol. 44, # 10, p. 1955 - 1956[2] Izvestiya Akademi Nauk, Seriya Khimicheskaya, 1995, # 10, p. 2035 - 2036
  • 2
  • [ 874-90-8 ]
  • [ 2881-83-6 ]
YieldReaction ConditionsOperation in experiment
94%
Stage #1: at 0 - 25℃; for 92 h;
Stage #2: With hydrogenchloride In tetrahydrofuran; water at 20 - 25℃; for 1.58333 h;
Under nitrogen atmosphere, 30 ML of THF was added to 6.09 g (10 mmol, 1.0 equivalent) of (BrZnCH2COOEt*THF)2. Under argon atmosphere, a solution of 1.33 g (10 mmol) of anisonitrile in 5 ML of THF was added dropwise while stirring at 0.similar.5°C.
The mixture was stirred at 20.similar.25°C for 92 hours. 15 ML of 10percent hydrochloric acid was added dropwise at 20°C or lower, and the mixture was stirred at 20.similar.25°C for 1 hour and 35 minutes, followed by dilution with 50 ML of ethyl acetate..
Then, the layers were separated..
The organic layer was washed successively with 15 ML of 1N hydrochloric acid, 20 ML of an aqueous saturated sodium chloride solution, 20 ML (*2) of an aqueous saturated sodium bicarbonate solution, and 20 ML of an aqueous saturated sodium chloride solution..
After washing, the organic layer was dried with anhydrous magnesium sulfate..
Concentration under reduced pressure afforded 2.08 g of the desired product (yield 94percent).1H NMR (CDCl3), (ppm): δ [1.25 (t, J=7.1 Hz), 1.33 (t,J=7.1 Hz)] (3H), 3.87 (3H, s), [3.94 (s), 5.58 (s), 12.6 (s)] (2H), 4.17-4.24 (2H, m), 6.94 (d, 2H, J=8.8 Hz), 7.93 (d, 2H, J=8.8 Hz).
Reference: [1] Patent: EP1471056, 2004, A1, . Location in patent: Page 45
  • 3
  • [ 105-36-2 ]
  • [ 874-90-8 ]
  • [ 2881-83-6 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 6, p. 1420 - 1424
  • 4
  • [ 67-56-1 ]
  • [ 874-90-8 ]
  • [ 17061-63-1 ]
Reference: [1] Advanced Synthesis and Catalysis, 2015, vol. 357, # 4, p. 834 - 840
  • 5
  • [ 874-90-8 ]
  • [ 140860-51-1 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 6, p. 2786 - 2791
  • 6
  • [ 874-90-8 ]
  • [ 140860-51-1 ]
  • [ 117572-79-9 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 7, p. 741 - 744
  • 7
  • [ 874-90-8 ]
  • [ 117572-79-9 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1988, vol. 24, # 2, p. 217 - 223[2] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 2, p. 248 - 255
  • 8
  • [ 104-93-8 ]
  • [ 117572-79-9 ]
  • [ 874-90-8 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 19, p. 4115 - 4122
  • 9
  • [ 874-90-8 ]
  • [ 140860-51-1 ]
  • [ 117572-79-9 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 7, p. 741 - 744
  • 10
  • [ 874-90-8 ]
  • [ 127666-99-3 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 6, p. 2786 - 2791
  • 11
  • [ 874-90-8 ]
  • [ 102151-33-7 ]
Reference: [1] Chemical Science, 2017, vol. 8, # 10, p. 7009 - 7013
  • 12
  • [ 122836-11-7 ]
  • [ 15529-49-4 ]
  • [ 874-90-8 ]
  • [ 2393-23-9 ]
Reference: [1] Journal of molecular catalysis, 1989, vol. 50, # 3, p. 333 - 341
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