[ CAS No. 1125828-32-1 ] {[proInfo.proName]}

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Quality Control of [ 1125828-32-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 1125828-32-1 ]

CAS No. :	1125828-32-1	MDL No. :	MFCD30188678
Formula :	C₁₂H₈ClF₃N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	288.65	Pubchem ID :	-
Synonyms :

Safety of [ 1125828-32-1 ]

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Application In Synthesis of [ 1125828-32-1 ]

* 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 [ 1125828-32-1 ]
Downstream synthetic route of [ 1125828-32-1 ]

[ 1125828-32-1 ] Synthesis Path-Upstream 1~1

1
[ 383-63-1 ]
[ 1125828-26-3 ]
[ 1125828-28-5 ]
[ 1125828-30-9 ]
[ 1125828-32-1 ]

Yield	Reaction Conditions	Operation in experiment
62%	Stage #1: With isopropylmagnesium chloride In tetrahydrofuran at 0 - 10℃; for 1.5 h; Stage #2: at -20 - 0℃; for 1.25 h;	The above THF solution was transferred to a jacketed 3L 3-neck round bottom flask equipped with a mechanical stirrer, a temperature controller, and a nitrogen inlet. After diluting with THF (800 mL), the water content in the solution was checked by KF (0.053percent). To the above solution was added a solution of i-PrMgCl in THF (Aldrich 2 M, 286 mL, 0.572 mol) at 0-10° C. over 1 hours. The resulting solution was stirred for 30 minutes at 10° C. (GC showed the completion of magnesium-bromine exchange reaction). Ethyl trifluoroacetate (74 mL, 0.620 mol) was then added to the Grignard solution between -20 and -10° C. over 45 minutes, slowly warmed to 0° C., and stirred for 30 minutes at the same temperature. The reaction mixture was poured into 2 N HCl (300 mL) at 0° C., and stirred for 30 minutes at room temperature. The organic layer was diluted with MTBE (500 mL), and washed with brine (250 mL) followed by water (250 mL). Solution assay of organic layer was carried out using GC (Compound 5: 67percent solution yield, the corresponding regioisomer 6 was present at about 20percent relative to 5). The solution was then concentrated under vacuum to 2.x. solution. To remove water, THF (500 mL) was added, and evaporated to 2.x. solution. THF addition-concentration was repeated to give a 2.x. solution. Heptane (500 mL) was added, concentrated to 2.x. solution to exchange the solvent for recrystallization. Heptane (500 mL) was again added, concentrated to 3.5.x. solution.The 3.5.x. heptane solution was then transferred to a 1L 3-neck jacketed round bottom flask equipped with a mechanical stirrer, a temperature controller, and a nitrogen inlet. The solution was heated at 60° C., and the resulting homogeneous solution was slowly (1-2 h) cooled to room temperature with stirring, further cooled to 0° C. and stirred for 30 minutes at the same temperature. The crystals were collected and washed with ice-cold heptane (200 mL), dried under vacuum at 50° C. to afford a pale yellow solid (Compound 5, 85.7 g, 99percent pure by GC, 62percent yield from fluoride 1). M.p.: 83° C. (DSC onset temperature) ¹H NMR (400 MHz, CDCl₃) δ 7.85 (1H, d, J=2.5 Hz), 7.48 (1H, d, J=1.7 Hz), 7.38 (1H, d, J=8.3 Hz), 7.31 (1H, dd, J=8.1, 1.8 Hz), 6.33 (1H, d, J=2.5 Hz), 2.30 (3H, s); ¹³C NMR (100 MHz, CDCl₃) δ 184.2 (q, J_C-F=36.6 Hz), 151.7, 138.7, 138.5, 130.7, 126.4, 125.7, 124.5, 116.8, 116.1 (q, J_C-F=289.8 Hz), 109.7, 13.0; ¹⁹F NMR (376 MHz, CDCl₃) δ=-76.8 (s).

Reference： [1] Patent: US2009/62540, 2009, A1, . Location in patent: Page/Page column 7
[2] Patent: US2009/88447, 2009, A1, . Location in patent: Page/Page column 4

[ 1125828-32-1 ] Synthesis Path-Downstream 1~1

1
[ 383-63-1 ]
[ 1125828-26-3 ]
[ 1125828-28-5 ]
[ 1125828-30-9 ]
[ 1125828-32-1 ]

Yield	Reaction Conditions	Operation in experiment
62%		The above THF solution was transferred to a jacketed 3L 3-neck round bottom flask equipped with a mechanical stirrer, a temperature controller, and a nitrogen inlet. After diluting with THF (800 mL), the water content in the solution was checked by KF (0.053%). To the above solution was added a solution of i-PrMgCl in THF (Aldrich 2 M, 286 mL, 0.572 mol) at 0-10 C. over 1 hours. The resulting solution was stirred for 30 minutes at 10 C. (GC showed the completion of magnesium-bromine exchange reaction). Ethyl trifluoroacetate (74 mL, 0.620 mol) was then added to the Grignard solution between -20 and -10 C. over 45 minutes, slowly warmed to 0 C., and stirred for 30 minutes at the same temperature. The reaction mixture was poured into 2 N HCl (300 mL) at 0 C., and stirred for 30 minutes at room temperature. The organic layer was diluted with MTBE (500 mL), and washed with brine (250 mL) followed by water (250 mL). Solution assay of organic layer was carried out using GC (Compound 5: 67% solution yield, the corresponding regioisomer 6 was present at about 20% relative to 5). The solution was then concentrated under vacuum to 2× solution. To remove water, THF (500 mL) was added, and evaporated to 2× solution. THF addition-concentration was repeated to give a 2× solution. Heptane (500 mL) was added, concentrated to 2× solution to exchange the solvent for recrystallization. Heptane (500 mL) was again added, concentrated to 3.5× solution.The 3.5× heptane solution was then transferred to a 1L 3-neck jacketed round bottom flask equipped with a mechanical stirrer, a temperature controller, and a nitrogen inlet. The solution was heated at 60 C., and the resulting homogeneous solution was slowly (1-2 h) cooled to room temperature with stirring, further cooled to 0 C. and stirred for 30 minutes at the same temperature. The crystals were collected and washed with ice-cold heptane (200 mL), dried under vacuum at 50 C. to afford a pale yellow solid (Compound 5, 85.7 g, 99% pure by GC, 62% yield from fluoride 1). M.p.: 83 C. (DSC onset temperature) 1H NMR (400 MHz, CDCl3) delta 7.85 (1H, d, J=2.5 Hz), 7.48 (1H, d, J=1.7 Hz), 7.38 (1H, d, J=8.3 Hz), 7.31 (1H, dd, J=8.1, 1.8 Hz), 6.33 (1H, d, J=2.5 Hz), 2.30 (3H, s); 13C NMR (100 MHz, CDCl3) delta 184.2 (q, JC-F=36.6 Hz), 151.7, 138.7, 138.5, 130.7, 126.4, 125.7, 124.5, 116.8, 116.1 (q, JC-F=289.8 Hz), 109.7, 13.0; 19F NMR (376 MHz, CDCl3) delta=-76.8 (s).
		The above THF solution was transferred to a jacketed 3 L 3-neck round bottom flask equipped with a mechanical stirrer, a temperature controller, and a nitrogen inlet. After diluted with THF (800 mL), the water content in the solution was checked by KF (0.053%). To the above solution was added a solution of i-PrMgCl in THF (Aldrich 2 M, 286 mL, 0.572 mol) at 0-10 C. over 1 hours. The resulting solution was stirred for 30 min at 10 C. (GC showed the completion of magnesium-bromine exchange reaction). Ethyl trifluoroacetate (74 mL, 0.620 mol) was then added to the Grignard solution between -20 and -10 C. over 45 minutes, slowly warmed to 0 C., and stirred for 30 min at the same temperature. The reaction mixture was poured into 2 N HCl (300 mL) at 0 C., and stirred for 30 minutes at room temperature. The organic layer was diluted with MTBE (500 mL), and washed with brine (250 mL) followed by water (250 mL). Solution assay of organic layer was carried out using GC (Compound 5: 67% solution yield, the corresponding regioisomer 6 was present at about 20% relative to 5). The solution was then concentrated under vacuum to 2× solution. To remove water, THF (500 mL) was added, and evaporated to 2× solution. THF addition-concentration was repeated to give a 2× solution. Heptane (500 mL) was added, concentrated to 2× solution to exchange the solvent for recrystallization. Heptane (500 mL) was again added, concentrated to 3.5× solution.The 3.5× heptane solution was then transferred to a 1 L 3-neck jacketed round bottom flask equipped with a mechanical stirrer, a temperature controller, and a nitrogen inlet. The solution was heated at 60 C., and the resulting homogeneous solution was slowly (1-2 hours) cooled to room temperature with stirring, further cooled to 0 C. and stirred for 30 min at the same temperature. The crystals were collected and washed with ice-cold heptane (200 mL), dried under vacuum at 50 C. to afford a pale yellow solid (Compound 5, 85.7 g, 99% pure by GC, 62% yield from fluoride 1). 1H NMR (400 MHz, CDCl3) delta 7.85 (1H, d, J=2.5 Hz), 7.48 (1H, d, J=1.7 Hz), 7.38 (1H, d, J=8.3 Hz), 7.31 (1H, dd, J=8.1, 1.8 Hz), 6.33 (1H, d, J=2.5 Hz), 2.30 (3H, s); 13C NMR (100 MHz, CDCl3) delta 184.2 (q, JC-F=36.6 Hz), 151.7, 138.7, 138.5, 130.7, 126.4, 125.7, 124.5, 116.8, 116.1 (q, JC-F=289.8 Hz), 109.7, 13.0; 19F NMR (376 MHz, CDCl3) delta=-76.8 (s).

Reference： [1]Patent: US2009/62540,2009,A1 .Location in patent: Page/Page column 7
[2]Patent: US2009/88447,2009,A1 .Location in patent: Page/Page column 4

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[ CAS No. 1125828-32-1 ] {[proInfo.proName]}

Quality Control of [ 1125828-32-1 ]

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Application In Synthesis of [ 1125828-32-1 ]

[ 1125828-32-1 ] Synthesis Path-Upstream 1~1

[ 1125828-32-1 ] Synthesis Path-Downstream 1~1

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