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[ CAS No. 1736-70-5 ] {[proInfo.proName]}

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Chemical Structure| 1736-70-5
Chemical Structure| 1736-70-5
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Product Details of [ 1736-70-5 ]

CAS No. :1736-70-5 MDL No. :MFCD00041171
Formula : C8H7F3N2S Boiling Point : -
Linear Structure Formula :- InChI Key :WKRUQAYFMKZMPJ-UHFFFAOYSA-N
M.W : 220.21 Pubchem ID :735844
Synonyms :

Safety of [ 1736-70-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1736-70-5 ]

* 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.

  • Downstream synthetic route of [ 1736-70-5 ]

[ 1736-70-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 89891-69-0 ]
  • [ 1736-70-5 ]
  • [ 105-45-3 ]
  • [ 1613621-56-9 ]
YieldReaction ConditionsOperation in experiment
22.2 g With Tris(trimethylsilyl) phosphate; In tetrahydrofuran; at 75℃; for 17.0h;Inert atmosphere; 3-Trifluoromethylphenylthiourea (12.8 g, 87 mmol), <strong>[89891-69-0]2-bromo-4-cyanobenzaldehyde</strong> (18.3 g, 87 mmol), and methyl acetoacetate (10.4 mL, 96 mmol) were dissolved in THF (300 mL) under an atmosphere of N2 and then trimethylsilylphosphate (18 g) in THF (50 mL) was added, and the mixture heated at 75° C. After 17 hours the reaction mixture was allowed to cool, poured onto 0.5 M HCl (600 mL) and stirred for 30 minutes. The mixture was extracted into EtOAc. The organic phase was washed with water, then brine and dried (Na2SO4) before being concentrated in vacuo. The resulting solid was triturated with Et2O (50 mL), filtered and the solid collected to yield the title compound as a white solid (22.2 g). LC-MS (Method 2): Rt=4.03 min, m/z=432 [M(79Br)+H]+
22.2 g With Tris(trimethylsilyl) phosphate; In tetrahydrofuran; at 75℃; for 17.0h;Inert atmosphere; 3-Trifluoromethylphenylthiourea (12.8 g, 87 mmol), 2-bromo-4- cyanobenzaldehyde (18.3 g, 87 mmol) and methyl acetoacetate (10.4 mL, 96 mmol) were dissolved in THF (300 mL) under an atmosphere of N2 and then trimethylsilylphosphate (18 g) in THF (50 mL) was added and the mixture heated at 75 °C. After 17 hours the reaction mixture was allowed to cool, poured onto 0.5 M HC1 (600 mL) and stirred for 30 mins. The mixture was extracted into EtOAc. The organic phase was washed with water, then brine and dried (Na2S04) before being concentrated in vacuo. The resulting solid was triturated with Et20 (50 mL), filtered and the solid collected to yield the title compound as a white solid (22.2 g). LC-MS (Method 2): Rt = 4.03 min, m/z = 432 [M(79Br) +H]+
  • 2
  • [ 91760-66-6 ]
  • [ 1736-70-5 ]
  • [ 105-45-3 ]
  • [ 1613621-85-4 ]
YieldReaction ConditionsOperation in experiment
754 g With polyphosphoric acid; In tetrahydrofuran; diethyl ether; at -10 - 75℃; for 20h;Inert atmosphere; Intermediate 34 (458 g, 2 mol, 1.0 eq.), methyl acetoacetate (274.4 g, 255 mL, 2.36 mol, 1.18 eq.) and 3-trifluoromethylphenyl thiourea (519 g, 2.36 mol, 1.18 eq.), were charged to a 10 L jacketed reactor under a N2 atmosphere, and suspended in THF (4.6 L) and while stirring, was cooled to -10 C. (internal temperature -3 C.). Polyphosphoric acid (1650 g, 3.6 wt eq.), was prewarmed in a water bath at 50 C., then added in one portion, resulting in an immediate exotherm, and the internal temperature rose to 19 C. The resulting orange mixture was then warmed to 75 C. in 10 C. increments to a gentle reflux, and the reaction stirred at this temperature for 20 hours. The reaction was then cooled to 20 C. and the bulk of THF removed in vacuo to give a dark orange viscous oil, which was then diluted with water (5 L) and Et2O (5 L).The aqueous layer was separated and extracted again with Et2O (2*2 L) and the combined organics were subsequently washed with water (1 L), brine (1 L) and dried (Na2SO4) and filtered through Celite to remove any fine particulates. The filtered solution was then concentrated in vacuo to give a viscous orange gum which was resuspended in Et2O (ca. 1.5 L) and left to stand overnight. The resulting suspension was filtered and the solid collected was rinsed with Et2O (0.5 L) and dried in a vacuum oven at 50 C. (8 mbar) for 4 days to afford the title compound (754 g). LCMS (Method 1): Rt 3.52 min, m/z 529, 531 [M+H]+ 1H NMR (300 MHz, DMSO): delta 10.15 (1H, d, J=3.5 Hz), 8.11 (1H, d, J=1.6 Hz), 8.05 (1H, dd, J=8.1, 1.7 Hz), 7.92-7.64 (5H, m), 5.80 (1H, d, J=2.9 Hz), 3.53 (3H, s), 2.07 (3H, s).
754 g With polyphosphoric acid; In tetrahydrofuran; at -10 - 75℃; for 20h;Inert atmosphere; Intermediate 34 (458 g, 2 mol, 1.0 eq.), methyl acetoacetate (274.4 g, 255 mL, 2.36 mol, 1.18 eq.) and 3-trifluoromethylphenyl thiourea (519 g, 2.36 mol, 1.18 eq.), were charged to a 10 L jacketed reactor under a N2 atmosphere, and suspended in THF (4.6 L) and while stirring, was cooled to -10C (internal temperature -3C). Polyphosphoric acid (1650 g, 3.6 wt eq.), was prewarmed in a water bath at 50C, then added in one portion, resulting in an immediate exotherm, and the internal temperature rose to 19C. The resulting orange mixture was then warmed to 75C in 10C increments to a gentle reflux, and the reaction stirred at this temperature for 20 h. The reaction was then cooled to 20C and the bulk of THF removed in vacuo to give a dark orange viscous oil, which was then diluted with water (5 L) and Et20 (5 L). The aqueous layer was separated and extracted again with Et20 (2 x 2 L) and the combined organics were subsequently washed with water (1 L), brine (1 L) and dried (Na2S04) and filtered through Celite to remove any fine particulates. The filtered solution was then concentrated in vacuo to give a viscous orange gum which was resuspended in Et20 (ca. 1.5 L) and left to stand overnight. The resulting suspension was filtered and the solid collected was rinsed with Et20 (0.5 L) and dried in a vacuum oven at 50C (8 mbar) for 4 days to afford the title compound (754 g). LCMS (Method l):Rt 3.52 min, m/z 529, 531 [M+H]+ 1H NMR (300 MHz, DMSO): delta 10.15 (1H, d, J = 3.5 Hz), 8.11 (1H, d, J = 1.6 Hz), 8.05 (1H, dd, J = 8.1, 1.7 Hz), 7.92-7.64 (5H, m), 5.80 (1H, d, J = 2.9 Hz), 3.53 (3H, s), 2.07 (3H, s).
754 g With Polyphosphoric acid; In tetrahydrofuran; at -10 - 75℃; for 20h;Inert atmosphere; Industrial scale; Intermediate 2 (458 g, 2 mol, 1.0 eq.), methyl acetoacetate (274.4 g, 255 mL, 2.36 mol, 1.18 eq.) and 3-trifluoromethylphenyl thiourea (519 g, 2.36 mol, 1.18 eq.), were charged to a 10 L jacketed reactor under a N2 atmosphere, and suspended in THF (4.6 L) and while stirring, was cooled to -10 C. (internal temperature -3 C.). Polyphosphoric acid (1650 g, 3.6 wt eq.), was prewarmed in a water bath at 50 C., then added in one portion, resulting in an immediate exotherm, and the internal temperature rose to 19 C. The resulting orange mixture was then warmed to 75 C. in 10 C. increments to a gentle reflux, and the reaction stirred at this temperature for 20 h. The reaction was then cooled to 20 C. and the bulk of THF removed in vacuo to give a dark orange viscous oil, which was then diluted with water (5 L) and Et2O (5 L). The aqueous layer was separated and extracted again with Et2O (2×2 L) and the combined organics were subsequently washed with water (1 L), brine (1 L) and dried (Na2SO4) and filtered through Celite to remove any fine particulates. The filtered solution was then concentrated in vacuo to give a viscous orange gum which was resuspended in Et2O (ca. 1.5 L) and left to stand overnight. The resulting suspension was filtered and the solid collected was rinsed with Et2O (0.5 L) and dried in a vacuum oven at 50 C. (8 mbar) for 4 days to afford the title compound (754 g). LCMS (Method 1): Rt 3.52 min, m/z 529, 531 [M+H]+ 1H NMR (300 MHz, DMSO): delta 10.15 (1H, d, J=3.5 Hz), 8.11 (1H, d, J=1.6 Hz), 8.05 (1H, dd, J=8.1, 1.7 Hz), 7.92-7.64 (5H, m), 5.80 (1H, d, J=2.9 Hz), 3.53 (3H, s), 2.07 (3H, s).
754 g With Polyphosphoric acid; In tetrahydrofuran; at -3℃; for 20h;Inert atmosphere; Reflux; Intermediate 2 (458 g, 2 mol, 1.0 eq.), methyl acetoacetate (274.4 g, 255 mL, 2.36 mol, 1.18 eq.) and 3-trifluoromethylphenyl thiourea (519 g, 2.36 mol, 1.18 eq.), were charged to a 10 L jacketed reactor under a N2 atmosphere, and suspended in THF (4.6 L) and while stirring, was cooled to -10C (internal temperature -3C). Polyphosphoric acid (1650 g, 3.6 wt eq.), was prewarmed in a water bath at 50C, then added in one portion, resulting in an immediate exotherm, and the internal temperature rose to 19C. The resulting orange mixture was then warmed to 75C in 10C increments to a gentle reflux, and the reaction stirred at this temperature for 20 h. The reaction was then cooled to 20C and the bulk of THF removed in vacuo to give a dark orange viscous oil, which was then diluted with water (5 L) and Et20 (5 L). The aqueous layer was separated and extracted again with Et20 (2 x 2 L) and the combined organics were subsequently washed with water (1 L), brine (1 L) and dried (Na2S04) and filtered through C elite to remove any fine particulates. The filtered solution was then concentrated in vacuo to give a viscous orange gum which was resuspended in Et20 (ca. 1.5 L) and left to stand overnight. The resulting suspension was filtered and the solid collected was rinsed with Et20 (0.5 L) and dried in a vacuum oven at 50 C (8 mbar) for 4 days to afford the title compound (754 g). LCMS (Method 1): Rt 3.52 min, m/z 529, 531 [M+H]+ 1HNuMuR delta(300 MHz, DMSO): delta 10.15 (1H, d, J = 3.5 Hz), 8.11 (1H, d, J = 1.6 Hz), 8.05 (1H, dd, J = 8.1, 1.7 Hz), 7.92-7.64 (5H, m), 5.80 (1H, d, J = 2.9 Hz), 3.53 (3H, s), 2.07 (3H, s).
754 g With polyphosphoric acid; In tetrahydrofuran; at -10 - 75℃; for 20h;Inert atmosphere; Intermediate 2 (458 g, 2 mol, 1.0 eq.), methyl acetoacetate (274.4 g, 255 mL, 2.36 mol, 1.18 eq.) and 3-trifluoromethylphenyl thiourea (519 g, 2.36 mol, 1.18 eq.), were charged to a 10 L jacketed reactor under a N2 atmosphere, and suspended in THF (4.6 L) and while stirring, was cooled to -10C (internal temperature -3C). Polyphosphoric acid (1650 g, 3.6 wt eq.), was prewarmed in a water bath at 50C, then added in one portion, resulting in an immediate exotherm, and the internal temperature rose to 19C. The resulting orange mixture was then warmed to 75C in 10C increments to a gentle reflux, and the reaction stirred at this temperature for 20 h. The reaction was then cooled to 20C and the bulk of THF removed in vacuo to give a dark orange viscous oil, which was then diluted with water (5 L) and Et20 (5 L). The aqueous layer was separated and extracted again with Et20 (2 x 2 L) and the combined organics were subsequently washed with water (1 L), brine (1 L) and dried (Na2S04) and filtered through C elite to remove any fine particulates. The filtered solution was then concentrated in vacuo to give a viscous orange gum which was resuspended in Et20 (ca. 1.5 L) and left to stand overnight. The resulting suspension was filtered and the solid collected was rinsed with Et20 (0.5 L) and dried in a vacuum oven at 50C (8 mbar) for 4 days to afford the title compound (754 g). LCMS (Method 1): Rt 3.52 min, m/z 529 [M(79Br)+H]+ 1H NMR (300 MHz, DMSO): delta 10.15 (1H, d, J = 3.5 Hz), 8.11 (1H, d, J = 1.6 Hz), 8.05 (1H, dd, J = 8.1, 1.7 Hz), 7.92-7.64 (5H, m), 5.80 (1H, d, J = 2.9 Hz), 3.53 (3H, s), 2.07 (3H, s).
754 g With polyphosphoric acid; In tetrahydrofuran; at -10 - 75℃; for 20h;Inert atmosphere; Intermediate 2 (458 g, 2 mol, 1.0 eq.), methyl acetoacetate (274.4 g, 255 mL, 2.36 mol, 1.18 eq.) and 3-trifluoromethylphenyl thiourea (519 g, 2.36 mol, 1.18 eq.), were charged to a 10 L jacketed reactor under a N2 atmosphere, and suspended in THF (4.6 L) and while stirring, was cooled to -10 C. (internal temperature -3 C.). Polyphosphoric acid (1650 g, 3.6 wt eq.), was prewarmed in a water bath at 50 C., then added in one portion, resulting in an immediate exotherm, and the internal temperature rose to 19 C. The resulting orange mixture was then warmed to 75 C. in 10 C. increments to a gentle reflux, and the reaction stirred at this temperature for 20 h. The reaction was then cooled to 20 C. and the bulk of THF removed in vacuo to give a dark orange viscous oil, which was then diluted with water (5 L) and Et2O (5 L). The aqueous layer was separated and extracted again with Et2O (2×2 L) and the combined organics were subsequently washed with water (1 L), brine (1 L) and dried (Na2SO4) and filtered through Celite to remove any fine particulates. The filtered solution was then concentrated in vacuo to give a viscous orange gum which was resuspended in Et2O (ca. 1.5 L) and left to stand overnight. The resulting suspension was filtered and the solid collected was rinsed with Et2O (0.5 L) and dried in a vacuum oven at 50 C. (8 mbar) for 4 days to afford the title compound (754 g). (0253) LCMS (Method 1): Rt 3.52 min, m/z 529 [M(79Br)+H]+ (0254) 1H NMR (300 MHz, d6-DMSO): delta10.15 (1H, d, J=3.5 Hz), 8.11 (1H, d, J=1.6 Hz), 8.05 (1H, dd, J=8.1, 1.7 Hz), 7.92-7.64 (5H, m), 5.80 (1H, d, J=2.9 Hz), 3.53 (3H, s), 2.07 (3H, s).

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