537033-52-6|2-(4-Bromo-2,6-difluorophenyl)acetonitrile| Ambeed

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Quality Control of [ 537033-52-6 ] Purity: 95% SDS Specification

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Product Details of [ 537033-52-6 ]

CAS No. :	537033-52-6
Formula :	C₈H₄BrF₂N
M.W :	232.02
SMILES Code :	N#CCC1=C(F)C=C(Br)C=C1F
MDL No. :	MFCD03094464
InChI Key :	LAQFPQSYKMWFAW-UHFFFAOYSA-N
Pubchem ID :	2773311

Safety of [ 537033-52-6 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302
Precautionary Statements:	P280-P305+P351+P338

Application In Synthesis of [ 537033-52-6 ]

* 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.

Downstream synthetic route of [ 537033-52-6 ]

[ 537033-52-6 ] Synthesis Path-Downstream 1~35

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[ 151-50-8 ]
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Yield	Reaction Conditions	Operation in experiment
	In ethanol; for 2h;Heating / reflux;	Step 2: The preparation of 2,4-difluoro-4-bromobenzyl cyanide; Potassium cyanide (2.8 g) was dissolved in water and was added to a stirred solution of the product of Step 1 (13.0 g) in ethanol (100 ml). The reaction was refluxed for 2 hours, and was then cooled and the solvent evaporated to give a sludge. Water was added and the mixture was extracted with DCM and dried over magnesium sulphate. The solution was evaporated and to give a sludge which was triturated with a small amount of diethyl ether to give 2,4-difluoro-4-bromobenzyl cyanide as a light brown solid (5.2 g). ¹H NMR (CDC13) 8 ppm: 3.7 (s, 2H), 7.18 (t,2H).

References: [1]Patent: WO2005/123698,2005,A1 .Location in patent: Page/Page column 78.

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Yield	Reaction Conditions	Operation in experiment
33.3%	With sulfuric acid; water; at 60℃; for 16h;	A solution of <strong>[537033-52-6]2-(4-bromo-2,6-difluorophenyl)acetonitrile</strong> (0.5 g, 2.155 mmol) in H2SO4 (3 mL, 56.3 mmol) and H2O (3 mL, 167 mmol) was stirred at 60 C. for 16 h. After LCMS analysis showed the starting material had disappeared, the mixture was dissolved in H2O (20 mL) and extracted by EA (2*30 mL). The organic layer was dried over Na2SO4, filtered and concentrated. The crude material was purified by silica column chromatography (PE/EA=3/1 to 1/1) to yield 2-(4-bromo-2,6-difluorophenyl)acetic acid (0.3 g, 0.718 mmol, 33.3% yield): 1H NMR (400 MHz, CD3OD) δ 7.13-7.05 (m, 2H), 3.71 (s, 2H).
33.3%	With sulfuric acid; water; at 60℃; for 16h;	A solution of <strong>[537033-52-6]2-(4-bromo-2,6-difluorophenyl)acetonitrile</strong> (0.5 g, 2.155 mmol) in H2SO4 (3 mL, 56.3 mmol) and H20 (3 mL, 167 mmol) was stirred at 60 C for 16 h. After LCMS analysis showed the starting material had disappeared, the mixture was dissolved in H20 (20 mL) and extracted by EA (2 x 30 mL). The organic layer was dried over NaaSOzi, filtered and concentrated. The crude material was purified by silica column chromatography (PE/EA = 3/1 to 1/1) to yield 2- (4-bromo-2,6-difluorophenyl)acetic acid (0.3 g, 0.718 mmol, 33.3% yield): NMR (400 MHz, CD3OD) δ 7.13-7.05 (m, 2H), 3.71 (s, 2H).
	With sulfuric acid; water; for 3h;Heating / reflux;	Step 3: The preparation of 2,6-dfluoro-4-bromophenyl acetic acid; The product from Step 2 (4.2 g) was dissolved in a mixture of water (25 ml) and concentrated sulphuric acid (25 ml), and the reaction was refluxed for 3 hours. The reaction was then cooled and the solid collected was washed with water and dried to give 2,6-dfluoro- 4-bromophenyl acetic acid as a light brown crystalline solid (3.8 g). ¹H NMR (CDCl3) 8 ppm: 3.75 (s, 2H), 7.1 (t,2H).

References: [1]Patent: US2014/275111,2014,A1 .Location in patent: Paragraph 0377; 0378.
[2]Patent: WO2014/141187,2014,A1 .Location in patent: Page/Page column 82; 83.
[3]Patent: WO2005/123698,2005,A1 .Location in patent: Page/Page column 78.
[4]Patent: WO2013/28447,2013,A1 .

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[ 831203-12-4 ]
[ 831202-94-9 ]

References: [1]Journal of Medicinal Chemistry,2008,vol. 51,p. 6558 - 6562.

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