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[ CAS No. 1049730-91-7 ]

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2D
Chemical Structure| 1049730-91-7
Chemical Structure| 1049730-91-7
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Product Details of [ 1049730-91-7 ]

CAS No. :1049730-91-7MDL No. :MFCD20485915
Formula : C8H6BrF3O2 Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :271.03Pubchem ID :57582328
Synonyms :

Computed Properties of [ 1049730-91-7 ]

TPSA : 18.5 H-Bond Acceptor Count : 5
XLogP3 : 3.8 H-Bond Donor Count : 0
SP3 : 0.25 Rotatable Bond Count : 2

Safety of [ 1049730-91-7 ]

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 [ 1049730-91-7 ]

  • Upstream synthesis route of [ 1049730-91-7 ]
  • Downstream synthetic route of [ 1049730-91-7 ]

[ 1049730-91-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 886496-88-4 ]
  • [ 74-88-4 ]
  • [ 1049730-91-7 ]
YieldReaction ConditionsOperation in experiment
99% With potassium carbonate In acetone for 10 h; Intermediate 5 : 2-Bromo-4-methoxy- 1 -(trifluoromethoxy)benzene; A mixture of 3-bromo-4-(trifluoromethoxy)phenol (2.0 g, 7.8 mmol), K2CO3 (1.62 g, 1 1.72 mmol), and MeI (2.43 mL, 39.06 mmol) in acetone (13 mL) was stirred for 1O h. After removal of acetone under reduced pressure, the crude was diluted with CH2Cl2, washed with brine, dried over Na2SO4, and concentrated in vacuo. The residue was purified by column chromatography on SiO2 using gradient of 0 to 50percent EtOAc in hexanes to provide the example intermediate (2.10 g, 99percent).
93% With potassium carbonate In acetone for 2 h; Heating / reflux To a stirred suspension of 3-Bromo-4-trifluoromethoxy-phenol (20.6 g, 82.6 mol) and potassium carbonate (46.3 g, 330.4 mmol) in acetone (600 ml) was added drop-wise iodomethane (46.9 g, 330.4 mmol) under an atmosphere of nitrogen. The resulting mixture was stirred at reflux for 2 hours. The reaction mixture was cooled to room temperature then filtered and the filtrate was evaporated in vacuo to afford the title compound as a colourless oil (19.8 g, 93percent). 1HNMR (CDCI3): 3.73 (s, 3H), 6.78 (dd, 1 H), 7.08 (d, 1 H), 7.18 (dd, 1 H
Reference: [1] Patent: WO2009/65035, 2009, A1, . Location in patent: Page/Page column 67
[2] Patent: WO2008/135826, 2008, A2, . Location in patent: Page/Page column 173
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