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[ CAS No. 952511-48-7 ]

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Cat. No.: {[proInfo.prAm]}
2D
Chemical Structure| 952511-48-7
Chemical Structure| 952511-48-7
Structure of 952511-48-7 *Storage: {[proInfo.prStorage]}

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Product Details of [ 952511-48-7 ]

CAS No. :952511-48-7MDL No. :MFCD18642426
Formula : C8H7BrN2 Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :211.06Pubchem ID :59214444
Synonyms :

Computed Properties of [ 952511-48-7 ]

TPSA : 28.7 H-Bond Acceptor Count : 1
XLogP3 : 2.5 H-Bond Donor Count : 1
SP3 : 0.13 Rotatable Bond Count : 0

Safety of [ 952511-48-7 ]

Signal Word:WarningClassN/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 [ 952511-48-7 ]

  • Upstream synthesis route of [ 952511-48-7 ]
  • Downstream synthetic route of [ 952511-48-7 ]

[ 952511-48-7 ] Synthesis Path-Upstream   1~5

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YieldReaction ConditionsOperation in experiment
98% at 60℃; for 12.00 h; 3: A mixture of 156 (28 g,140 mmol), formic acid (240 mL) and 37percent> concentrated HC1 (400 mL) was heated to 60 °C for 12 h, cooled in an ice-water bath, and the pH slowly adjusted to 8-9 with 28percent> concentrated NH4OH. The solid was collected by filtration, washed with water and dried in air to afford 25 g (98percent) of 5-bromo-4-methyl-lH-benzo[d]imidazole (158) as a yellow solid: MS (ESI) m/z = 213 [M+l]+.
Reference: [1] Patent: WO2013/26914, 2013, A1. Location in patent: Page/Page column 143
[2] Patent: US2010/222345, 2010, A1. Location in patent: Page/Page column 87
  • 2
  • [ 122-51-0 ]
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YieldReaction ConditionsOperation in experiment
73%
Stage #1: at 50℃; for 2.00 h;
Stage #2: at 20 - 70℃; for 0.50 h;
To a stirred solution of 1-bromo-2-methyl-3,4-dinitro-benzene (Tetrahedron Lett. 2000, 41(22), 4277-4279) (2.61 g, 10 mmol) in EtOH (50 mL) was added SnCl2 (1.89 g, 100 mmol). The mixture was stirred at 50° C. for 2 h. The mixture was cooled to rt, and triethylorthoformate (25 mL) was added. After heating for 30 min at 70° C., the mixture was cooled to rt, diluted with satd. aq. NaHCO3 (100 mL), and extracted with EtOAc (3.x.60 mL). The combined organic layers were washed with satd. aq. NaCl (100 mL), dried, and concentrated to give a solid residue. The residue was stirred vigorously with MeOH (100 mL) and the precipitate removed by filtration. The filtrate was concentrated to yield the crude product which was then purified by FCC (EtOAc/hexanes) to give 1.55 g (73percent) of the desired product. MS: mass calcd. for C8H7BrN2, 209.98; m/z found, 211.0 [M+H]+. 1H NMR (CD3OD): 8.18 (s, 1H), 7.41 (d, J=8.7 Hz, 1H), 7.34 (d, J=8.6 Hz, 1H), 2.61 (s, 3H).
Reference: [1] Patent: US2009/156613, 2009, A1. Location in patent: Page/Page column 22
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Reference: [1] Patent: WO2013/26914, 2013, A1
[2] Biochemical and Biophysical Research Communications, 2015, vol. 456, # 1, p. 282 - 287
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Reference: [1] Patent: WO2013/26914, 2013, A1
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Reference: [1] Biochemical and Biophysical Research Communications, 2015, vol. 456, # 1, p. 282 - 287
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