13054-02-9|6-Iodonicotinic acid| Ambeed

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Quality Control of [ 13054-02-9 ] Purity: 95% SDS Specification

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Product Details of [ 13054-02-9 ]

CAS No. :	13054-02-9
Formula :	C₆H₄INO₂
M.W :	249.01
SMILES Code :	O=C(O)C1=CN=C(I)C=C1
MDL No. :	MFCD03426924
InChI Key :	PCGJGRDGMJRQAJ-UHFFFAOYSA-N
Pubchem ID :	819062

Safety of [ 13054-02-9 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H301-H311-H331
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Class:	6.1
UN#:	2811
Packing Group:	Ⅲ

Application In Synthesis of [ 13054-02-9 ]

* 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 [ 13054-02-9 ]

[ 13054-02-9 ] Synthesis Path-Downstream 1~41

1
[ 5326-23-8 ]
[ 13054-02-9 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydrogen sulfate; hydrogen iodide;	6-Iodonicotinic acid (Compound B) To 27.97 g (186.6 mmol) of sodium iodide cooled to -78 C. was added 121.77 g (71.6 ml, 952.0 mmol) of hydriodic acid (in 57 wt % aqueous solution). The reaction mixture was allowed to warm slightly with stirring for 5 minutes, and then 30 g (190.4 mmol) of 6-chloronicotinic acid was added. The resulting mixture was allowed to warm to room temperature with stirring and then heated at 120-125 C. in an oil bath for 42 hours. A dark brown layer formed above the yellow solid material. The reaction mixture was allowed to cool to room temperature and then poured into acetone (chilled to 0 C.). The resultant yellow solid was collected by filtration, washed with 200 ml of 1N NaHSO3 solution, and dried in vacuum (3 mm Hg) to give the title compound as a pale yellow solid. PMR (DMSO-d6): d 7.90 (1H, dd, J=8.1, 2 Hz), 7.99 (1H, d, J=8.1 Hz), 8.80 (1H, d, J=2 Hz).
	With sodium hydrogen sulfate; hydrogen iodide;	6-Iodonicotinic acid To 27.97 g (186.6 mmol) of sodium iodide cooled to -78 C. was added 121.77 g (71.6 ml, 952.0 mmol) of hydriodic acid (57 wt %). The reaction mixture was allowed to warm slightly with stirring for 5 minutes, and then 30.00 g (190.4 mmol) of 6-chloronicotinic acid was added. The resulting mixture was allowed to warm to room temperature with stirring and then heated at 120-125 C. in an oil bath for 42 hours. A dark brown layer formed above the yellow solid material. The reaction mixture was allowed to cool to room temperature and then poured into acetone (chilled to 0 C.). The resultant yellow solid was collected by filtration, washed with 200 ml of 1N NaHSO3 solution, and dried in high vacuum (3 mm Hg) to give the title compound as a pale yellow solid. PMR (DMSO-d6): δ 7.90 (1H, dd, J=8.1, 2 Hz), 7.99 (1H, d, J=8.1 Hz), 8.80 (1H, d, J=2.Hz).
	With sodium hydrogen sulfate; hydrogen iodide;	6-Iodonicotinic acid To 27.97 g (186.6 mmol) of sodium iodide cooled to -78 C. was added 121.77 g (71.6 ml, 952.0 mmol) of hydriodic acid (in 57 wt % aqueous solution). The reaction mixture was allowed to warm slightly with stirring for 5 minutes, and then 30.00 g (190.4 mmol) of 6-chloronicotinic acid was added. The resulting mixture was allowed to warm to room temperature with stirring and then heated at 120-125 C. in an oil bath for 42 hours. A dark brown layer formed above the yellow solid material. The reaction mixture was allowed to cool to room temperature and then poured into acetone (chilled to 0 C.). The resultant yellow solid was collected by filtration, washed with 200 ml of 1N NaHSO3 solution, and dried in vacuum (3 mm Hg) to give the title compound as a pale yellow solid. PMR (DMSO-d6): d 7.90 (1H, dd, J=8.1, 2 Hz), 7.99 (1H, d, J=8.1 Hz), 8.80 (1H, d, J=2 Hz).

With hydrogen iodide; sodium iodide; at 100 - 130℃; for 40.0h;Heating / reflux;

A mixture of 15.962 g ((0.106 mol) of sodium iodide in 51 g (30 ml, 40 mmol) of hydriodic acid were stirred for 5 minutes. To the mixture was added 17.184 g (0.109 mol) of 6-chloro-nicotinic acid and the resulting mixture refluxed at 100-130 C. for 40 hours. The dark brown mixture was then taken up in 300 ml of acetone and stirred to dissolve the excess NaI. The product was collected by suction filtration, rinsed with 100 mL in 1N NaHSO3 and dried to give the title compound as a yellow solid. PMR (DMSO-d6): δ 3.36 (1H, s), 7.89 (1H, dd, J=2.5, 8.2 Hz), 8.00 (1H, d, J=7.5 Hz), 8.79 (1H, d, J=2.4 Hz).

References: [1]Organic Process Research and Development,2010,vol. 14,p. 936 - 938.
[2]Journal of Organic Chemistry,1986,vol. 51,p. 953 - 954.
[3]Journal of the American Chemical Society,1950,vol. 72,p. 1031.
[4]Patent: US6025388,2000,A .
[5]Patent: US5489584,1996,A .
[6]Patent: US5688957,1997,A .
[7]Patent: US6344463,2002,B1 .Location in patent: Page column 17-18.

2
[ 38496-18-3 ]
[ 13054-02-9 ]

References: [1]Journal of Organic Chemistry,1986,vol. 51,p. 953 - 954.

3
[ 13054-02-9 ]
[ 64-17-5 ]
[ 21856-94-0 ]
6-p-tolylselanyl-nicotinic acid ethyl ester [ No CAS ]