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[ CAS No. 399-00-8 ]

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2D
Chemical Structure| 399-00-8
Chemical Structure| 399-00-8
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SDS

Product Details of [ 399-00-8 ]

CAS No. :399-00-8MDL No. :MFCD06739493
Formula : C7H4BrFO2 Boiling Point : 256.6°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :219.01Pubchem ID :7172128
Synonyms :

Computed Properties of [ 399-00-8 ]

TPSA : 37.3 H-Bond Acceptor Count : 3
XLogP3 : 2.4 H-Bond Donor Count : 1
SP3 : 0.00 Rotatable Bond Count : 1

Safety of [ 399-00-8 ]

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

Application In Synthesis of [ 399-00-8 ]

  • Upstream synthesis route of [ 399-00-8 ]

[ 399-00-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 348-28-7 ]
  • [ 399-00-8 ]
YieldReaction ConditionsOperation in experiment
100% With bromine In chloroform at 20℃; for 40.00 h; Bromine (14.1 g, 88.3 mmol) in chloroform (25 mL) was added over a 10 minute period to a round bottom flask containing 4-fluoro-2-hydroxybenzaldehyde (13.6 g, 97.1 mmol) in chloroform (68 mL). This mixture was stirred at room temperature for 16 hours, and additional bromine (14.1 g) was added. The mixture was stirred for an additional 24 hours at room temperature. The mixture was then washed with 30percent aqueous sodium thiosulfate solution (2 X) to discharge the color, water, and then dried over sodium sulfate. The organics were concentrated under reduced pressure to give 5-bromo-4-fluoro-2- hydroxybenzaldehyde (21.3 g, 100percent).
Reference: [1] Patent: WO2012/40641, 2012, A2. Location in patent: Page/Page column 135; 136
[2] Journal of Medicinal Chemistry, 2004, vol. 47, # 12, p. 3163 - 3179
[3] Patent: US6642222, 2003, B2
[4] Patent: US6593335, 2003, B1
[5] Patent: WO2013/91096, 2013, A1. Location in patent: Page/Page column 37
[6] Journal of Medicinal Chemistry, 2014, vol. 57, # 3, p. 878 - 902
[7] Journal of Medicinal Chemistry, 2017, vol. 60, # 2, p. 627 - 640
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Reference: [1] Organic Letters, 2017, vol. 19, # 23, p. 6280 - 6283
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  • [ 372-20-3 ]
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Reference: [1] Journal of the Chemical Society, 1928, p. 2276
[2] Journal of the Chemical Society, 1929, p. 1639
[3] Patent: WO2013/91096, 2013, A1
[4] Journal of Medicinal Chemistry, 2014, vol. 57, # 3, p. 878 - 902
[5] Journal of Medicinal Chemistry, 2017, vol. 60, # 2, p. 627 - 640
  • 4
  • [ 67-66-3 ]
  • [ 372-20-3 ]
  • [ 7726-95-6 ]
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Reference: [1] Journal of the Chemical Society, 1928, p. 2276
[2] Journal of the Chemical Society, 1929, p. 1639
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