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[ CAS No. 50551-63-8 ]

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2D
Chemical Structure| 50551-63-8
Chemical Structure| 50551-63-8
Structure of 50551-63-8 *Storage: {[proInfo.prStorage]}

Quality Control of [ 50551-63-8 ]

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Product Details of [ 50551-63-8 ]

CAS No. :50551-63-8MDL No. :MFCD11656393
Formula : C9H8O2 Boiling Point : -
Linear Structure Formula :-InChI Key :ASYKSLFXWMWVIU-UHFFFAOYSA-N
M.W :148.16Pubchem ID :5314410
Synonyms :

Computed Properties of [ 50551-63-8 ]

TPSA : 22.4 H-Bond Acceptor Count : 2
XLogP3 : 2.3 H-Bond Donor Count : 0
SP3 : 0.11 Rotatable Bond Count : 1

Safety of [ 50551-63-8 ]

Signal Word:WarningClassN/A
Precautionary Statements:P305+P351+P338UN#:N/A
Hazard Statements:H227-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50551-63-8 ]

  • Upstream synthesis route of [ 50551-63-8 ]
  • Downstream synthetic route of [ 50551-63-8 ]

[ 50551-63-8 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 856357-86-3 ]
  • [ 50551-63-8 ]
YieldReaction ConditionsOperation in experiment
83% at 110 - 130℃; Large scale Intermediate 3 (5.1 kg, 24.3 mol), acetic anhydride (10 L), and sodium acetate(3.0 kg, 36.6 mol) were added to a 50-L reactor. The mixture was heated understirring at 110–130 C (large amount of gas evolution) and kept at 130 C for 2 h.After being cooled to 60 C, ethanol (10 Lto consume the acetic anhydride) wasadded portion-wise and the mixture was stirred at 60–80 C for 2 h. It was thencooled to rt andwater (10 L) and ethyl acetate (10 L) were added. The organic phasewas separated, washed with 2 N NaOH and water, and dried over sodium sulfate.The solvent was removed by distillation to afford a colorless liquid 4 (2.98 kg, 83 percentyield, or 77 percent combined yield from 2, 99.6 percent purity). 1H-NMR (CDCl3, ppm): d7.55–7.56 (d, 1H), 7.47–7.49 (d, 1H), 7.07 (s, 1H), 6.90–6.92 (dd, 1H), 6.71–6.72 (d,1H), 3.88 (s, 3H) [27].
Reference: [1] Research on Chemical Intermediates, 2016, vol. 42, # 5, p. 4433 - 4442
  • 2
  • [ 15832-09-4 ]
  • [ 50551-63-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2008, vol. 6, # 19, p. 3486 - 3496
  • 3
  • [ 13196-11-7 ]
  • [ 74-88-4 ]
  • [ 50551-63-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2013, vol. 61, # 10, p. 997 - 1001
  • 4
  • [ 50551-61-6 ]
  • [ 50551-63-8 ]
Reference: [1] Patent: WO2018/140513, 2018, A1. Location in patent: Page/Page column 102
[2] Journal of the American Chemical Society, 1951, vol. 73, p. 872
  • 5
  • [ 673-22-3 ]
  • [ 50551-63-8 ]
Reference: [1] Synlett, 2006, # 4, p. 567 - 570
[2] Journal of the American Chemical Society, 1951, vol. 73, p. 872
[3] Research on Chemical Intermediates, 2016, vol. 42, # 5, p. 4433 - 4442
[4] Research on Chemical Intermediates, 2016, vol. 42, # 5, p. 4433 - 4442
[5] Patent: WO2018/140513, 2018, A1
  • 6
  • [ 108639-46-9 ]
  • [ 50551-63-8 ]
Reference: [1] European Journal of Organic Chemistry, 2018, vol. 2018, # 22, p. 2774 - 2779
[2] Justus Liebigs Annalen der Chemie, 1900, vol. 312, p. 332
[3] Organic Letters, 2016, vol. 18, # 21, p. 5624 - 5627
  • 7
  • [ 150-19-6 ]
  • [ 50551-63-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1900, vol. 312, p. 332
[2] Organic Letters, 2016, vol. 18, # 21, p. 5624 - 5627
[3] European Journal of Organic Chemistry, 2018, vol. 2018, # 22, p. 2774 - 2779
  • 8
  • [ 96853-39-3 ]
  • [ 50551-63-8 ]
Reference: [1] Synlett, 2006, # 4, p. 567 - 570
  • 9
  • [ 108639-46-9 ]
  • [ 50551-63-8 ]
  • [ 18014-96-5 ]
Reference: [1] Tetrahedron, 2015, vol. 71, # 29, p. 4835 - 4841
  • 10
  • [ 415714-37-3 ]
  • [ 50551-63-8 ]
Reference: [1] Journal of the American Chemical Society, 1938, vol. 60, p. 1415
  • 11
  • [ 96853-34-8 ]
  • [ 50551-63-8 ]
Reference: [1] Synlett, 2006, # 4, p. 567 - 570
  • 12
  • [ 108-46-3 ]
  • [ 50551-63-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2013, vol. 61, # 10, p. 997 - 1001
  • 13
  • [ 6272-26-0 ]
  • [ 50551-63-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2013, vol. 61, # 10, p. 997 - 1001
  • 14
  • [ 76322-06-0 ]
  • [ 50551-63-8 ]
Reference: [1] Research on Chemical Intermediates, 2016, vol. 42, # 5, p. 4433 - 4442
  • 15
  • [ 150-19-6 ]
  • [ 50551-63-8 ]
  • [ 18014-96-5 ]
Reference: [1] Tetrahedron, 2015, vol. 71, # 29, p. 4835 - 4841
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