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[ CAS No. 1439-09-4 ]

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2D
Chemical Structure| 1439-09-4
Chemical Structure| 1439-09-4
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Product Details of [ 1439-09-4 ]

CAS No. :1439-09-4MDL No. :MFCD10000597
Formula : C5H5BrN2 Boiling Point : 221.3°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :173.01Pubchem ID :12461863
Synonyms :

Computed Properties of [ 1439-09-4 ]

TPSA : 25.8 H-Bond Acceptor Count : 2
XLogP3 : 1.3 H-Bond Donor Count : 0
SP3 : 0.20 Rotatable Bond Count : 0

Safety of [ 1439-09-4 ]

Signal Word:WarningClass:N/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 [ 1439-09-4 ]

  • Upstream synthesis route of [ 1439-09-4 ]
  • Downstream synthetic route of [ 1439-09-4 ]

[ 1439-09-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4595-59-9 ]
  • [ 917-54-4 ]
  • [ 1439-09-4 ]
YieldReaction ConditionsOperation in experiment
15%
Stage #1: at 20℃; for 1 h;
Stage #2: With water; 2,3-dicyano-5,6-dichloro-p-benzoquinone In tetrahydrofuran; diethyl ether at 20℃; for 16 h;
To 5-bromopyrimidine (17.3 g, 109 mmol) in diethyl ether (100 mL) , methyllithium in diethyl ether (109 mmol, 1.09 M, 100 mL) was gradually added dropwise at room temperature, and the resulting reaction mixture was stirred at room temperature for 1 hour. After completion of the reaction, the reaction mixture was stirred with water (1.96 mL, 109 mmol) and 2 , 3-dichloro-5 , 6-dicyano-p- benzoquinone (24.7 g, 109 mmol) in tetrahydrofuran (150 mL) at room temperature for 16 hours. After completion of the reaction, water and ethyl acetate were added, and the organic layer was separated. The organic layer was washed with IM aqueous sodium hydroxide, dried over anhydrous magnesium sulfate and evaporated under reduced pressure. The resulting residue was purified by silica gel column chromatography (hexane/ethyl acetate = 1/1) to give the desired product (2.9 g, 15percent yield) . Morphology: yellow oil 1H-NMR(CDCl3) δ :2.65 (s, 3H), 8.72 (s, 1H), 8.98 (s, 1H)
Reference: [1] Patent: WO2009/57827, 2009, A1, . Location in patent: Page/Page column 167
  • 2
  • [ 3438-55-9 ]
  • [ 1439-09-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1987, vol. 35, # 8, p. 3119 - 3126
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