[ CAS No. 1416881-52-1 ]

Name: 1416881-52-1|2,4,5,6-Tetra(9H-carbazol-9-yl)-1,3-Dicyanobenzene|97%
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CAS No. :	1416881-52-1	MDL No. :	MFCD27939633
Formula :	C₅₆H₃₂N₆	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	788.89 g/mol	Pubchem ID :	102198498
Synonyms :	1. 4CzIPN

Safety of [ 1416881-52-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1416881-52-1 ]

Upstream synthesis route of [ 1416881-52-1 ]
Downstream synthetic route of [ 1416881-52-1 ]

[ 1416881-52-1 ] Synthesis Path-Upstream 1~1

1
[ 86-74-8 ]
[ 1416881-52-1 ]

Yield	Reaction Conditions	Operation in experiment
19.7%	Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 0.5 h; Inert atmosphere Stage #2: at 60℃; for 10 h; Inert atmosphere	480 mg (12.0 mmol) of 60percent sodium hydride was placed in a 100-mE three-neck flask, the interior of the flask was substituted with nitrogen, and 40 mE, of N,N-dimethylformamide was added thereto, followed by stirring. 1.67 g (10.0 mmol) of 9H-carbazole was added to the mixture, which was stirred under a nitrogen stream at room temperature for 30 minutes. Afier stirring, 400 mg (2.00 mmol) of tetrafluoroisophthalonitrile was added to the mixture, and the mixture was stirred under a nitrogen atmosphere at 60° C. for 10 hours. Afier stirring, 5.0 mE of water was added to the mixture, which was then stirred. Afier stirring, N,Ndimethylformamide was removed from the mixture. After the removal, 200 mE of water was added to the mixture, to which ultrasonic waves were applied. Afier the application, the mixture was suction-filtered to provide a solid mattet The resulting solid matter was purified by silica gel colunmchromatography. In the column chromatography, a mixed solvent of chloroform and hexane (1/5) was firstly used as a developing solvent, and then a mixed solvent of chloroform and hexane (1/2) was used as a developing solvent. The resulting fraction was concentrated to provide a solid matter, which was then recrystallized from a mixed solvent of acetone, and hexane, thereby providing a yellow powdered solid matter in a yield amount of 311 mg and a yield of19.7percent.

Reference： [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 6, p. 1500 - 1505[2] Angew. Chem., 2017, vol. 129, # 6, p. 1522 - 1527,6
[3] Journal of the American Chemical Society, 2017, vol. 139, # 29, p. 9799 - 9802
[4] Organic Letters, 2018, vol. 20, # 18, p. 5533 - 5536
[5] Nature, 2012, vol. 492, # 7428, p. 234 - 238
[6] Angewandte Chemie - International Edition, 2018, vol. 57, # 35, p. 11278 - 11282[7] Angew. Chem., 2018, vol. 130, # 35, p. 11448 - 11452,5
[8] Chemical Science, 2018, vol. 9, # 27, p. 5883 - 5889
[9] Chemical Communications, 2016, vol. 52, # 64, p. 9877 - 9880
[10] Chemical Communications, 2018, vol. 54, # 67, p. 9337 - 9340
[11] Journal of Organic Chemistry, 2015, vol. 80, # 18, p. 9126 - 9131
[12] Chemical Communications, 2018, vol. 54, # 44, p. 5606 - 5609
[13] Patent: US9502668, 2016, B2, . Location in patent: Page/Page column 126; 127
[14] Patent: CN107382910, 2017, A, . Location in patent: Paragraph 0015; 0016

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H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

Yield	Reaction Conditions	Operation in experiment
93%		General procedure: Carbazole (1670 mg,10.0 mmol) or diphenylamine (1.69 g, 10.0 mmol) in dry THF (20mL) was added slowly to a stirred solution of NaH (60% in oil, 600 mg, 15 mmol) dry THF (20 mL) under a nitrogen atmosphere at room temperature. After 30 min, tetrafluorophthalonitrile (400 mg, 2.0 mmol), tetrafluoroisophthalonitrile (400 mg, 2.0 mmol), pentafluorobenzonitrile (3470 mg, 1.8 mmol), 3,4,5-trifluorobenzonitrile (471mg, 3.0 mmol) or 4,5-difluorophthalonitrile (660 mg, 4.0 mmol) was added. After stirred at room temperature for 12 h, 2 mL water was added to the reaction mixture to quench the excess NaH. The resulting mixture was then concentrated under reduced pressure and washed by water and EtOH to yield the crude product, which was purified by recrystalization from hexane/CH2Cl2 or acetone/CHCl3 (in the cases of 3,4,5-3CzBN,and 4,5-2CzPN, column chromatography on silica gel (CH2Cl2: hexane, 4: 1 v/v) were used for further purification) to give 1434 mg (91%, 4CzPN), 1466 mg (93%, 4CzIPN), 1470 mg (97%, 5CzBN), 1.43 g (90%, 4DPAIPN), 1005 mg (56%, 3,4,5-3CzBN) and 1282 mg (70%, 4,5-2CzPN) corresponding products.
19.7%		480 mg (12.0 mmol) of 60% sodium hydride was placed in a 100-mE three-neck flask, the interior of the flask was substituted with nitrogen, and 40 mE, of N,N-dimethylformamide was added thereto, followed by stirring. 1.67 g (10.0 mmol) of 9H-carbazole was added to the mixture, which was stirred under a nitrogen stream at room temperature for 30 minutes. Afier stirring, 400 mg (2.00 mmol) of tetrafluoroisophthalonitrile was added to the mixture, and the mixture was stirred under a nitrogen atmosphere at 60 C. for 10 hours. Afier stirring, 5.0 mE of water was added to the mixture, which was then stirred. Afier stirring, N,Ndimethylformamide was removed from the mixture. After the removal, 200 mE of water was added to the mixture, to which ultrasonic waves were applied. Afier the application, the mixture was suction-filtered to provide a solid mattet The resulting solid matter was purified by silica gel colunmchromatography. In the column chromatography, a mixed solvent of chloroform and hexane (1/5) was firstly used as a developing solvent, and then a mixed solvent of chloroform and hexane (1/2) was used as a developing solvent. The resulting fraction was concentrated to provide a solid matter, which was then recrystallized from a mixed solvent of acetone, and hexane, thereby providing a yellow powdered solid matter in a yield amount of 311 mg and a yield of19.7%.
		The reactor was evacuated and replaced with argon.Add carbazole 6, anhydrous THF and NaH in this orderAfter stirring at room temperature 30-40min, tetrafluoroisophthalonitrile 5 was added;After stirring for 12-13h at room temperature,Water is added to the reaction mixture to quench excess NaH,The resulting product is distilled under reduced pressure and washed with water and ethanol;The resulting crude product was subjected to silica gel column chromatography to give 4CzIPN.

[ CAS No. 1416881-52-1 ]

Quality Control of [ 1416881-52-1 ]

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Application In Synthesis of [ 1416881-52-1 ]

[ 1416881-52-1 ] Synthesis Path-Upstream 1~1

[ 1416881-52-1 ] Synthesis Path-Downstream 1~20

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