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CAS No. : | 1416881-52-1 | MDL No. : | MFCD27939633 |
Formula : | C56H32N6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PRWATGACIORDEL-UHFFFAOYSA-N |
M.W : | 788.89 | Pubchem ID : | 102198498 |
Synonyms : |
|
Chemical Name : | 2,4,5,6-Tetra(9H-carbazol-9-yl)-1,3-Dicyanobenzene |
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: |
* 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.
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. |
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. |
8 mmol | With sodium hydride; In N,N-dimethyl-formamide; at 20℃; for 4h;Inert atmosphere; | 40 mmol of carbazole and 10 mmol of 1,3,4,5-tetrafluoro-2,6-dicyanobenzene were added in sequence into a 500 ml round-bottom flask under nitrogen protection and dissolved in 300 ml of DMF solvent, and then 50 mmol of NaH powder was added in batches at room temperature. After completion of the addition, the reaction was continued at room temperature for 4 hours. After completion of the reaction, the reaction was quenched by adding water, followed by suction filtration, rinsing, extraction with dichloromethane, and other steps in turn. Finally, the organic phase was combined, dried over anhydrous magnesium sulfate, filtered, and the organic solvent was evaporated under reduced pressure to give a yellow crude product, which was recrystallized with dichloromethane and methanol to give 8 mmol of the product HEU1. The product was dried in vacuo dried in vacuo for later use. MS (APCI)=789.1; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With bromine; acetic acid; at 90 - 120℃; for 12h; | 5 mmol of HEU1 resulted from the above step was dissolved in 500 ml of acetic acid solvent, heated to 90 C., and slowly added with 180 mmol liquid bromine dropwise. After completion of the dropwise addition, the reaction solution was heated to 120 C. and reacted for 12 hours. The reaction solution was cooled to room temperature and the remaining liquid bromide was removed by adding Na2S2O3 aqueous solution. 4.8 mmol of light red solid powder BrEU1 was obtained by filtration; the resulted solid product was washed with ethanol and then the resulted product was dried in vacuo dried in vacuo for later use |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | Stage #1: (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; (4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol With sodium azide; zinc trifluoromethanesulfonate In acetonitrile at 25℃; Irradiation; Stage #2: With trifluorormethanesulfonic acid In acetonitrile for 1h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With caesium carbonate In N,N-dimethyl acetamide for 3h; Glovebox; Inert atmosphere; Irradiation; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With caesium carbonate In dimethyl sulfoxide for 16h; Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With caesium carbonate In N,N-dimethyl acetamide Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With caesium carbonate In N,N-dimethyl acetamide Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With caesium carbonate In N,N-dimethyl acetamide Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With caesium carbonate In N,N-dimethyl acetamide Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | With caesium carbonate In dimethyl sulfoxide Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | With caesium carbonate In dimethyl sulfoxide Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With caesium carbonate In dimethyl sulfoxide Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With caesium carbonate In dimethyl sulfoxide Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With caesium carbonate In dimethyl sulfoxide Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | With caesium carbonate In dimethyl sulfoxide Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With caesium carbonate In dimethyl sulfoxide Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With caesium carbonate In dimethyl sulfoxide Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | With caesium carbonate; N-ethyl-N,N-diisopropylamine for 2h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With caesium carbonate; N-ethyl-N,N-diisopropylamine for 2h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | In dimethyl sulfoxide at 25℃; for 24h; Inert atmosphere; Irradiation; | 5 Example 5 Add one by one to the 10mL reaction tube equipped with magnets2,6-Dimethyl-4-cyanopyridine (0.2mmol),Cesium carbonate (0.4mmol),Catalyst 2,4,5,6-tetra(9-carbazolyl)-isophthalonitrile (0.006mmol);Vacuum the reaction tube,Replace with nitrogen three times,Styrene (0.5mmol) was then added,2,2-diethoxyacetic acid (0.5mmol)And solvent anhydrous dimethyl sulfoxide (2mL),The reaction tube is a blue LED with a wavelength of 455nmLamp irradiation and stirring at a reaction temperature of 25°C for 24h.After the reaction,Add water to quench the reaction,The reaction solution was extracted with ethyl acetate,After combining the organic phases, dry with anhydrous sodium sulfate,Column chromatography to obtain the target product,The target product is a colorless oil.Based on the molar amount of 2,6-dimethyl-4-cyanopyridine as 100%,The yield of the target product was 94%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72 % | With N,N-dimethyl acetamide; caesium carbonate Inert atmosphere; Sealed tube; Irradiation; |
Precautionary Statements-General | |
Code | Phrase |
P101 | If medical advice is needed,have product container or label at hand. |
P102 | Keep out of reach of children. |
P103 | Read label before use |
Prevention | |
Code | Phrase |
P201 | Obtain special instructions before use. |
P202 | Do not handle until all safety precautions have been read and understood. |
P210 | Keep away from heat/sparks/open flames/hot surfaces. - No smoking. |
P211 | Do not spray on an open flame or other ignition source. |
P220 | Keep/Store away from clothing/combustible materials. |
P221 | Take any precaution to avoid mixing with combustibles |
P222 | Do not allow contact with air. |
P223 | Keep away from any possible contact with water, because of violent reaction and possible flash fire. |
P230 | Keep wetted |
P231 | Handle under inert gas. |
P232 | Protect from moisture. |
P233 | Keep container tightly closed. |
P234 | Keep only in original container. |
P235 | Keep cool |
P240 | Ground/bond container and receiving equipment. |
P241 | Use explosion-proof electrical/ventilating/lighting/equipment. |
P242 | Use only non-sparking tools. |
P243 | Take precautionary measures against static discharge. |
P244 | Keep reduction valves free from grease and oil. |
P250 | Do not subject to grinding/shock/friction. |
P251 | Pressurized container: Do not pierce or burn, even after use. |
P260 | Do not breathe dust/fume/gas/mist/vapours/spray. |
P261 | Avoid breathing dust/fume/gas/mist/vapours/spray. |
P262 | Do not get in eyes, on skin, or on clothing. |
P263 | Avoid contact during pregnancy/while nursing. |
P264 | Wash hands thoroughly after handling. |
P265 | Wash skin thouroughly after handling. |
P270 | Do not eat, drink or smoke when using this product. |
P271 | Use only outdoors or in a well-ventilated area. |
P272 | Contaminated work clothing should not be allowed out of the workplace. |
P273 | Avoid release to the environment. |
P280 | Wear protective gloves/protective clothing/eye protection/face protection. |
P281 | Use personal protective equipment as required. |
P282 | Wear cold insulating gloves/face shield/eye protection. |
P283 | Wear fire/flame resistant/retardant clothing. |
P284 | Wear respiratory protection. |
P285 | In case of inadequate ventilation wear respiratory protection. |
P231 + P232 | Handle under inert gas. Protect from moisture. |
P235 + P410 | Keep cool. Protect from sunlight. |
Response | |
Code | Phrase |
P301 | IF SWALLOWED: |
P304 | IF INHALED: |
P305 | IF IN EYES: |
P306 | IF ON CLOTHING: |
P307 | IF exposed: |
P308 | IF exposed or concerned: |
P309 | IF exposed or if you feel unwell: |
P310 | Immediately call a POISON CENTER or doctor/physician. |
P311 | Call a POISON CENTER or doctor/physician. |
P312 | Call a POISON CENTER or doctor/physician if you feel unwell. |
P313 | Get medical advice/attention. |
P314 | Get medical advice/attention if you feel unwell. |
P315 | Get immediate medical advice/attention. |
P320 | |
P302 + P352 | IF ON SKIN: wash with plenty of soap and water. |
P321 | |
P322 | |
P330 | Rinse mouth. |
P331 | Do NOT induce vomiting. |
P332 | IF SKIN irritation occurs: |
P333 | If skin irritation or rash occurs: |
P334 | Immerse in cool water/wrap n wet bandages. |
P335 | Brush off loose particles from skin. |
P336 | Thaw frosted parts with lukewarm water. Do not rub affected area. |
P337 | If eye irritation persists: |
P338 | Remove contact lenses, if present and easy to do. Continue rinsing. |
P340 | Remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P341 | If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P342 | If experiencing respiratory symptoms: |
P350 | Gently wash with plenty of soap and water. |
P351 | Rinse cautiously with water for several minutes. |
P352 | Wash with plenty of soap and water. |
P353 | Rinse skin with water/shower. |
P360 | Rinse immediately contaminated clothing and skin with plenty of water before removing clothes. |
P361 | Remove/Take off immediately all contaminated clothing. |
P362 | Take off contaminated clothing and wash before reuse. |
P363 | Wash contaminated clothing before reuse. |
P370 | In case of fire: |
P371 | In case of major fire and large quantities: |
P372 | Explosion risk in case of fire. |
P373 | DO NOT fight fire when fire reaches explosives. |
P374 | Fight fire with normal precautions from a reasonable distance. |
P376 | Stop leak if safe to do so. Oxidising gases (section 2.4) 1 |
P377 | Leaking gas fire: Do not extinguish, unless leak can be stopped safely. |
P378 | |
P380 | Evacuate area. |
P381 | Eliminate all ignition sources if safe to do so. |
P390 | Absorb spillage to prevent material damage. |
P391 | Collect spillage. Hazardous to the aquatic environment |
P301 + P310 | IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
P301 + P312 | IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. |
P301 + P330 + P331 | IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. |
P302 + P334 | IF ON SKIN: Immerse in cool water/wrap in wet bandages. |
P302 + P350 | IF ON SKIN: Gently wash with plenty of soap and water. |
P303 + P361 + P353 | IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. |
P304 + P312 | IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell. |
P304 + P340 | IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. |
P304 + P341 | IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P305 + P351 + P338 | IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. |
P306 + P360 | IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes. |
P307 + P311 | IF exposed: call a POISON CENTER or doctor/physician. |
P308 + P313 | IF exposed or concerned: Get medical advice/attention. |
P309 + P311 | IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician. |
P332 + P313 | IF SKIN irritation occurs: Get medical advice/attention. |
P333 + P313 | IF SKIN irritation or rash occurs: Get medical advice/attention. |
P335 + P334 | Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages. |
P337 + P313 | IF eye irritation persists: Get medical advice/attention. |
P342 + P311 | IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician. |
P370 + P376 | In case of fire: Stop leak if safe to Do so. |
P370 + P378 | In case of fire: |
P370 + P380 | In case of fire: Evacuate area. |
P370 + P380 + P375 | In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion. |
P371 + P380 + P375 | In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion. |
Storage | |
Code | Phrase |
P401 | |
P402 | Store in a dry place. |
P403 | Store in a well-ventilated place. |
P404 | Store in a closed container. |
P405 | Store locked up. |
P406 | Store in corrosive resistant/ container with a resistant inner liner. |
P407 | Maintain air gap between stacks/pallets. |
P410 | Protect from sunlight. |
P411 | |
P412 | Do not expose to temperatures exceeding 50 oC/ 122 oF. |
P413 | |
P420 | Store away from other materials. |
P422 | |
P402 + P404 | Store in a dry place. Store in a closed container. |
P403 + P233 | Store in a well-ventilated place. Keep container tightly closed. |
P403 + P235 | Store in a well-ventilated place. Keep cool. |
P410 + P403 | Protect from sunlight. Store in a well-ventilated place. |
P410 + P412 | Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF. |
P411 + P235 | Keep cool. |
Disposal | |
Code | Phrase |
P501 | Dispose of contents/container to ... |
P502 | Refer to manufacturer/supplier for information on recovery/recycling |
Physical hazards | |
Code | Phrase |
H200 | Unstable explosive |
H201 | Explosive; mass explosion hazard |
H202 | Explosive; severe projection hazard |
H203 | Explosive; fire, blast or projection hazard |
H204 | Fire or projection hazard |
H205 | May mass explode in fire |
H220 | Extremely flammable gas |
H221 | Flammable gas |
H222 | Extremely flammable aerosol |
H223 | Flammable aerosol |
H224 | Extremely flammable liquid and vapour |
H225 | Highly flammable liquid and vapour |
H226 | Flammable liquid and vapour |
H227 | Combustible liquid |
H228 | Flammable solid |
H229 | Pressurized container: may burst if heated |
H230 | May react explosively even in the absence of air |
H231 | May react explosively even in the absence of air at elevated pressure and/or temperature |
H240 | Heating may cause an explosion |
H241 | Heating may cause a fire or explosion |
H242 | Heating may cause a fire |
H250 | Catches fire spontaneously if exposed to air |
H251 | Self-heating; may catch fire |
H252 | Self-heating in large quantities; may catch fire |
H260 | In contact with water releases flammable gases which may ignite spontaneously |
H261 | In contact with water releases flammable gas |
H270 | May cause or intensify fire; oxidizer |
H271 | May cause fire or explosion; strong oxidizer |
H272 | May intensify fire; oxidizer |
H280 | Contains gas under pressure; may explode if heated |
H281 | Contains refrigerated gas; may cause cryogenic burns or injury |
H290 | May be corrosive to metals |
Health hazards | |
Code | Phrase |
H300 | Fatal if swallowed |
H301 | Toxic if swallowed |
H302 | Harmful if swallowed |
H303 | May be harmful if swallowed |
H304 | May be fatal if swallowed and enters airways |
H305 | May be harmful if swallowed and enters airways |
H310 | Fatal in contact with skin |
H311 | Toxic in contact with skin |
H312 | Harmful in contact with skin |
H313 | May be harmful in contact with skin |
H314 | Causes severe skin burns and eye damage |
H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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