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[ CAS No. 1458-98-6 ] {[proInfo.proName]}

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Chemical Structure| 1458-98-6
Chemical Structure| 1458-98-6
Structure of 1458-98-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1458-98-6 ]

CAS No. :1458-98-6 MDL No. :MFCD00134155
Formula : C4H7Br Boiling Point : -
Linear Structure Formula :BrCHCH2CH2CH2 InChI Key :USEGQJLHQSTGHW-UHFFFAOYSA-N
M.W : 135.00 Pubchem ID :357785
Synonyms :

Safety of [ 1458-98-6 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P210-P280-P305+P351+P338-P310 UN#:2924
Hazard Statements:H225-H302-H314-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1458-98-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 1458-98-6 ]
  • Downstream synthetic route of [ 1458-98-6 ]

[ 1458-98-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1458-98-6 ]
  • [ 1540-24-5 ]
  • [ 19549-80-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1964, p. 1492 - 1498
  • 2
  • [ 1458-98-6 ]
  • [ 54149-64-3 ]
Reference: [1] Synlett, 2007, # 20, p. 3183 - 3187
  • 3
  • [ 1458-98-6 ]
  • [ 13081-18-0 ]
  • [ 217195-91-0 ]
YieldReaction ConditionsOperation in experiment
73%
Stage #1: With manganese; zinc(II) chloride In tetrahydrofuran for 0.5 h; Heating / reflux
Stage #2: at 20℃; for 24.5 h; Heating / reflux
Examples; 1) Synthesis of ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentenoate; A suspension of 0,27 mol Mn and 0,01 mol ZnCl2 in 105 ml THF is heated to reflux. 0,01 mol 3-bromo-2-methyl-1-propene is added to the boiling mixture and after 30 minutes a solution of 0,11 mmol ethyl-trifluoropyruvate and 0,18 mol 2-bromo-2-methyl-1-propene in 90 ml THF is dropped to the reaction mixture within 2,5 hours. After 3 hours under reflux the mixture is stirred for 19 hours at room temperature. The reaction mixture is poured on 90 ml of a saturated NH4Cl and ice mixture. After vigorous stirring for 30 minutes the mixture is extracted four times with 110 ml of MTBE each. The combined organic extracts are washed with 30 ml of brine, dried over magnesiumsulfate and concentrated in vacuo. The residue is destilled under reduced pressure. ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentenoate is obtained in 73percent yield.
52% With manganese; zinc(II) chloride In tetrahydrofuran for 2.5 h; Heating / reflux To a mixture of 8.5 g (49.9 mmol) of ethyl trifluoromethylpyruvate, 6.6 g (120 mmol) of manganese, and 0.65 g (4. [8] mmol) of zinc chloride in 40 mL of THE warmed at reflux, was added 200 [MICROL] (2 mmol) of 1-bromo-2-methylpropene. After 30 minutes, 9.13 mL (90.5 mmol) of [1-BROMO-2-METHYLPROPENE] in 30 mL [OF THF] was added dropwise over a 1 hour period. The mixture was refluxed for 1 hour after the addition, cooled to 0 [°C] and diluted with 150 mL of saturated aqueous ammonium chloride and 100 mL of EtOAc. The organic phase was separated and the aqueous layer extracted with three 100 mL portions of EtOAc. The combined organic layers were washed with two 50 mL portions of saturated aqueous ammonium chloride, two 50 mL portions of brine, dried over magnesium sulfate [(MGS04),] filtered and concentrated in vacuo. The crude residue was purified by silica gel chromatography eluting with EtOAc-hexane (5: 95) to afford 5.9 g (52percent) of 2-hydroxy-4-methyl-2-trifluoromethylpent-4-enoic acid ethyl ester.
52% With manganese; zinc(II) chloride In tetrahydrofuran for 2 h; Heating / reflux To a mixture of 8.5 g (49.9 mmol) [OF ETHYL TRIFLUOROMETHYLPYRUVATE,] 6.6 g (120 mmol) of manganese, and 0.65 g (4.8 mmol) of zinc chloride in 40 mL of THF warmed at reflux, was added 200 [MICROL] (2 mmol) of 1-bromo-2-methylpropene. After 30 min, 9.13 mL (90.5 mmol) of [1-BROMO-2-METHYLPROPENE] in 30 mL of THF was added dropwise over a 1 hour period. The mixture was [REFLUXED] for 1 hour after the addition, and was then cooled to [0 °C] and diluted with 150 mL of saturated aqueous ammonium chloride and 100 mL of EtOAc. The organic phase was separated and the aqueous layer extracted with three 100 mL portions of EtOAc. The combined organic layers were washed with two 50 mL portions of saturated aqueous ammonium chloride, two 50 mL portions of brine, dried over magnesium sulfate [(MGS04),] filtered, and concentrated in vacuo. The crude residue was purified by silica gel chromatography eluting with EtOAc-hexane (5: 95) to afford 5.9 g (52percent) of 2-hydroxy-4-methyl-2-trifluoromethylpent-4-enoic acid ethyl ester.
Reference: [1] Patent: EP1982976, 2008, A1, . Location in patent: Page/Page column 8
[2] Patent: WO2003/101932, 2003, A2, . Location in patent: Page 58
[3] Patent: WO2003/104195, 2003, A1, . Location in patent: Page 61-62
[4] Patent: US6344454, 2002, B1, . Location in patent: Page column 16
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