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CAS No. : | 1835-65-0 | MDL No. : | MFCD00001774 |
Formula : | C8F4N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OFLRJMBSWDXSPG-UHFFFAOYSA-N |
M.W : | 200.09 | Pubchem ID : | 74600 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 35.7 |
TPSA : | 47.58 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.27 cm/s |
Log Po/w (iLOGP) : | 1.03 |
Log Po/w (XLOGP3) : | 1.76 |
Log Po/w (WLOGP) : | 3.67 |
Log Po/w (MLOGP) : | 2.46 |
Log Po/w (SILICOS-IT) : | 3.51 |
Consensus Log Po/w : | 2.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.51 |
Solubility : | 0.623 mg/ml ; 0.00312 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.38 |
Solubility : | 0.84 mg/ml ; 0.0042 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.69 |
Solubility : | 0.0407 mg/ml ; 0.000203 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-H315-H319-H335 | 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 |
---|---|---|
74% | With potassium fluoride In water | Example A 3,4,5,6-Tetrafluorophthalonitrile Anhydrous potassium fluoride (11.0 kg) is added to a 50 gallon stainless steel reactor. The salt is dried under 28 inches vacuum at 115°-138° C. for 48 hours. The salt is cooled to 100° C. and tetramethylenesulfone (19 liters) added followed by tetrachlorophthalonitrile (4.74 kg). The mixture is heated with stirring to 156° C. over a 30 minute period. Heating with vigorous agitation is continued for another 2.5 hours at 135°-162° C. The mixture was cooled to 31° C. (15 minutes) and ice (69 kg) and demineralized water (119 liters) were added. The resulting mixture was stirred 1.5 hours before centrifuging to collect crude product which was washed with demineralized water (120 liters). The crude product was transferred back into the 50 gallon stainless steel still and demineralized water (100 liters) added. The mixture was steam distilled until 80 liters of distillate were collected. The distillate was cooled to 0°-5° C. and the product collected on a centrifuge. The crystals were washed with demineralized water (2*90 liters) to give 2.82 kg wet product: LOD 6.4percent; calculated yield: 74percent. A small sample was dried under vacuum for two days at room temperature; mp 81°-83° C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41.6% | With sulfuric acid; palladium 10% on activated carbon; hydrogen; In methanol; toluene; at 20℃; for 12.16h;Cooling with ice; | Three-necked flask 100 ml, (purchased from Aldrich, Pd: 10 wtpercent) catalyst the palladium was supported on activated carbon 0.75 g (Pd content: 0.70 mmol), methanol 30 ml, 3M in 1.3ml sulfuric acid ( 3.9mmol) was added.Then, after three repetitions operation supplying hydrogen from the inside pressure of the system was reduced (hydrogen-substituted), in a state where a hydrogen balloon pressure (about 1.1 atm), the activity of the catalyst was stirred at room temperature for 10 minutes It was of.Thereafter <strong>[1835-65-0]tetrafluorophthalonitrile</strong> 1.50g of (7.5 mmol) was added a solution prepared by dissolving in toluene 20ml eggplant flask and stirred at 13 hours vigorously at room temperature.The reaction solution was neutralized with an aqueous sodium bicarbonate solution to remove the Pd catalyst (Pd / C) by Celite filtration, after extraction with chloroform, distilled water, then with saturated brine, and dried over anhydrous sodium sulfate, extracted thing was concentrated by an evaporator.The concentrate was purified by silica gel column chromatography (solvent: chloroform) was purified by.4,5,6,7-tetra-fluoro -2H- isoindole of the desired product was obtained in 41.6percent yield (0.59g, 3.12mmol) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96 - 97% | With potassium fluoride; In 4-methyl-2-pentanone; at 50 - 80℃; for 5.25h; | Preparation Example 1 Preparation of 1,4-bis(3,4-dicyano-2,5,6-trifluorophenoxy)tetrafluorobenzene [0080] [C00019] [00019] [0081] Into a 200 milliliter-four necked flask equipped with a stirrer, a cooling reflux tube, a thermometer and a dropping apparatus, 60.52 g (0.30 mol) of 3,4,5,6-tetrafluoro-phthalonitrile, 5.50 g (0.095 mol) of potassium fluoride and 100 g of methyl isobutyl ketone were added, and the mixture was heated to 50° C. A solution formed by dissolving 5.50 g (0.030 mol) of tetrafluorohydroquinone in 9 g of methyl isobutyl ketone was added dropwise from the dropping apparatus over 15 minutes. Then, the mixture was reacted at 50° C. for 2 hours and subsequently at 80° C. for 3 hours. [0082] After the completion of the reaction, a reaction solution was cooled to room temperature and filtered out to separate potassium fluoride, and the like. The obtained filtrate was washed three times with 40 g of 5percent aqueous sodium sulfate solution, and then methyl isobutyl ketone was distilled off. After 50 g of toluene was added to the residue and this mixture was heated to a reflux temperature, it was cooled to room temperature. A precipitated substance was filtered out and a filtered precipitate was washed with 25 g of toluene. By drying this filtered precipitate, 15.77 g (0.029 mol) of the title compound was obtained (yield with respect to tetrafluorohydroquinone: 97percent). A purity of the resulting title compound was measured by liquid-chromatography to give 95percent. [0083] In addition, 45 g of 3,4,5,6-<strong>[1835-65-0]tetrafluorophthalonitrile</strong> which is a raw material compound remained in the filtrate. By distilling off toluene from the filtrate and further distilling at a distillation temperature of 110° C. under vacuum of 1.3 kPa, 25 g of 3,4,5,6-<strong>[1835-65-0]tetrafluorophthalonitrile</strong> was recovered. In doing so, since a fluorinated phthalonitrile derivative, which is an intended compound, remained few, a problem of solidification did not occurred. Preparation Example 2 Preparation of 1,4-bis(3,4-dicyano-2,5,6-trifluorophenoxy)tetrafluorobenzene [0084] 15.68 g (0.029 mol) of the title compound was obtained in the same manner as that of Preparation Example 1 (yield with respect to tetrafluorohydroquinone: 96percent). 66 g of toluene and 46 g of 3,4,5,6-<strong>[1835-65-0]tetrafluorophthalonitrile</strong> were contained in the filtrate after filtering the title compound. [0085] This filtrate was added to a residue obtained by distillation in the above-mentioned Preparation Example 1. By distilling off toluene from the mixture and further distilling at a distillation temperature of 110° C. under vacuum of 1.3 kPa, 45 g of 3,4,5,6-<strong>[1835-65-0]tetrafluorophthalonitrile</strong> was recovered. 21 g of 3,4,5,6-<strong>[1835-65-0]tetrafluorophthalonitrile</strong> was contained in a residue by distillation. Comparative Preparation Example 1 Preparation of 1,4-bis(3,4-dicyano-2,5,6-trifluorophenoxy)tetrafluorobenzene [0086] 60.52 g (0.30 mol) of 3,4,5,6-<strong>[1835-65-0]tetrafluorophthalonitrile</strong> and 5.50 g (0.030 mol) of tetrafluorohydroquinone were used as starting materials, and a reaction was performed under the same conditions as that of the above-mentioned Preparation Example 1. [0087] After the completion of the reaction, a reaction solution was cooled to room temperature, and filtered out to separate potassium fluoride, and the like. The obtained filtrate was washed three times with 40 g of 5percent aqueous sodium sulfate solution, and then methyl isobutyl ketone was distilled off. Further, 3,4,5,6-<strong>[1835-65-0]tetrafluorophthalonitrile</strong>, which was a starting and was still present excessively, was distilled at a distillation temperature of 110° C. under vacuum of 1.3kPa. By this distillation, 44 g of 3,4,5,6-<strong>[1835-65-0]tetrafluorophthalonitrile</strong> could be recovered, but a residue on distillation was solidified at a time when distillate was not present. A melting point of this residue by distillation was 160° C. or higher. [0088] 20 g of toluene was added to the residue after being distilled off, and after this mixture was heated to a reflux temperature, it was cooled to room temperature. A precipitated substance was filtered and a filtered precipitate was washed with 20 g of toluene. By drying this filtered precipitate, 15.61 g (0.029 mol) of the title compound was obtained (yield with respect to tetrafluorohydroquinone: 96percent). A purity of the resulting title compound was measured by liquid chromatography to give 94percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium fluoride; butanone; at 0 - 35℃; for 1.66667h; | Referential Example 3; Synthesis of 4,5-bis(2-chloro phenylthio)-3-fluoro-6-(2,6-dimethylphenoxy)phthalocyanine; Into a four-neck flask of glass provided with a stirrer, a thermometer, a water separation tube, and a cooling tube and having an inner volume of 100 ml, 30 gr of 2-butanone, 10 gr (0.05 mol) of <strong>[1835-65-0]tetrafluorophthalonitrile</strong>, and 7.26 gr (0.125 mol) of potassium fluoride were placed and the flask was dipped in a water bath. 15.2 g (0.105 mol) of 2-chlorobenzene thiol was added to the reaction mixture with stirred at room temperature over about 40 minutes. The reaction temperature rose to the maximum of about 35° C. When the reaction was continued for additional one hour after the completion of this addition, the conversion of <strong>[1835-65-0]tetrafluorophthalonitrile</strong> reached 99.2percent. The content of the bisthiol moiety, 4,5-bis(2-chloro phenylthio)-3,6-difluorophthalonitrile, a determined by liquid chromatography, was 92.5percent. Then, 7.33 gr (0.06 mol) of 2,6-xylenol, 4.35 gr (0.075 mol) of potassium fluoride and and 6 gr of 2-butanone were added to the reaction mixture in the reaction vessel and the resultant mixture was heated to a temperature in the range of 83-86° C., and then left reacting under reflux for 30 hours. The conversion of 4,5-bis(2-chloro phenylthio)-3,6-difluorophthalonitrile after the completion of the reaction was determined by liquid chromatography, to find to be 99.8percent and the content of the target product, 4,5-bis(2-chloro phenylthio)-3-fluoro-6-(2,6-dimethylphenoxy)phthalonitrile, as determined by liquid chromatography, was 70percent. The reaction slurry was cooled to room temperature and filtered to separate a solid component. The filtrate consequently formed was separated. The resultant cake was washed with about 200 ml of chloroform. By evaporating the washing under a reduced pressure at 50° C., 18.0 g (0.0326 mol, yield: 65.2 mol percent based on tetrafluoronitrile) of 4,5-bis(2-chloro phenylthio)-3-(2,6-dimethylphenoxy)-6-fluorophthalonitrile was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88.5 - 91.0% | With octanol; oxygen; benzonitrile; at 150℃; for 5h;Product distribution / selectivity; | Example 4; The reaction was performed by following the procedure of Example 1 while using a mixed solvent of 28.6 gr (0.22 mol) of n-octanol with 30 gr (0.29 mol) of benzonitrile in place of 58.6 gr (0.45 mol) of n-octanol. The conversion of <strong>[1835-65-0]tetrafluorophthalonitrile</strong> was determined by liquid chromatography, to find to be 99.5percent. The reaction slurry resulting from the cyclization was filtered to separate a solid component. The solid component was washed with 300 gr of benzonitrile, then washed with 100 gr of methanol and dried under a reduced pressure at 150° C. for 12 hours. The weight of the target product, hexadecafluorovanadylphthalocyanine, as calculated from the weight after drying, was 29.6 g (yield: 91.0 mol percent).; Example 16; The cyclization was carried out by following the procedure of Example 4 while changing the flow rate of nitrogen gas introduced during the course of the reaction to 1 ml/min (the linear speed of 0.02 cm/sec at the lower part of the cooling tube of the outlet of the reaction vessel). The conversion of <strong>[1835-65-0]tetrafluorophthalonitrile</strong> was determined by liquid chromatography, to find to be 98.1percent. The oxygen concentration in the reaction vessel at this time was measured with an oxygen concentration meter, to find to be 2.6 vol percent. The reaction slurry resulting from the cyclization was filtered to separatae a solid component. The solid component was washed with benzonitrile, then washed with 100 gr of methanol, and dried under a reduced pressure at 150° C. for 12 hours. The weight of the target product, hexadecafluorovanadylphthalocyanine, as calculated from the weight after the drying, was 28.8 g (yield: 88.5 mol percent).; Example 17; The cyclization was carried out by following the procedure of Example 4 while changing the flow rate of nitrogen introduced during the course of the reaction to 60 ml/min (the linear speed of 1.2 cm/sec at the lower part of the cooling tube of the outlet of the reaction vessel). The conversion of <strong>[1835-65-0]tetrafluorophthalonitrile</strong> was determined by liquid chromatography, to find to be 99.7percent. The oxygen concentration in the reaction vessel at this time was measured with an oxygen concentration meter, to find to be 0.9 vol percent. The reaction slurry resulting from the cyclization was filtered to separatae a solid component. The solid component was washed with benzonitrile, then washed with 100 gr of methanol, and dried under a reduced pressure at 150° C. for 12 hours. The weight of the target product, hexadecafluorovanadylphthalocyanine, as calculated from the weight after the drying, was 29.3 g (yield 90.2 mol percent).; Comparative Example 7; When the reaction was performed by following the procedure of Example 4 while changing the amount of n-octanol to 0.1 gr (0.003 mass part based on one mass part of the phthalonitrile compound as the raw material), the conversion of <strong>[1835-65-0]tetrafluorophthalonitrile</strong>, as determined by liquid chromatography, was found to be 25.7percent, indicating that the cyclization was hardly carried out. |
88.6% | With octanol; oxygen; 1-Chloronaphthalene; at 150℃; for 5h;Product distribution / selectivity; | Example 5 The reaction was performed by following the procedure of Example 4 while using 30 g (0.18 mol) of 1-chloronaphthalene in place of 30 gr of benzonitrile. The conversion of <strong>[1835-65-0]tetrafluorophthalonitrile</strong> was determined by liquid chromatography, to find to be 99.2percent. The reaction solution resulting from the cyclization and 100 gr of benzonitrile added thereto were stirred at room temperature for one hour and the resultant reaction slurry was filtered to separate a solid component. The solid component was washed with 300 gr of benzonitrile, then washed with 100 gr of methanol, and dried under a reduced pressure at 150° C. for 12 hours. |
83.7% | With octanol; oxygen; N,N-dimethyl-formamide; at 150℃; for 5h;Product distribution / selectivity; | Example 15; The cyclization was carried out by following the procedure of Example 4 while using 28.6 gr (0.39 mol) of N,N-dimethyl formamide in place of benzonitrile. When the oxygen concentration in the reaction vessel was determined with an oxygen concentration meter, it was found to be 1.3 vol percent. As a result, the conversion of <strong>[1835-65-0]tetrafluorophthalonitrile</strong> was determined by liquid chromatography, to find to be 98.7percent. The reaction slurry resulting from the cyclization was filtered to separate a solid component. The solid component was washed with 300 gr of dimethyl formamide, then washed with 100 gr of methanol, and dried under a reduced pressure at 150° C. for 12 hours. The weight of the target product, hexadecafluorovanadylphthalocyanine, as calculated from the weight after the drying, was 27.2 gr (yield: 83.7 mol percent). |
78.3% | With oxygen; benzyl alcohol; at 150℃; for 5h;Product distribution / selectivity; | Example 3 When the reaction was performed by following the procedure of Example 1 while using 48.7 gr (0.45 mol) of benzyl alcohol as the solvent for the cyclization, in place of n-octanol, the amount of the target product, hexadecafluorovanadylphthalocyanine, was found found to be 25.5 gr (yield: 78.3 mol percent). |
76.9% | With 1-naphthalenecarboxylic acid; oxygen; benzonitrile; at 150℃; for 5h;Product distribution / selectivity; | Example 23; The reaction was performed by following the procedure of Example 4 while using 10 gr (0.058 mol) of 1-naphthoeic acid in place of 28.6 gr (0.22 mol) of n-octanol and changing the amount of benzonitrile to 50 gr. The conversion of <strong>[1835-65-0]tetrafluorophthalonitrile</strong> was determined by liquid chromatography to find to be 98.8percent. The weight of the target product, hexadecafluorovanadylphthalocyanine, as determined from the weight found by filtering the reaction slurry resulting from the cyclization, treating the filtrate in the same manner as in Example 4, and drying the resultant filtrate, was 25.0 gr (yield: 76.9 mol percent). |
71.1% | With 2-(2-methoxyethoxy)ethyl alcohol; oxygen; at 150℃; for 5h;Product distribution / selectivity; | Example 2 When the reaction was performed by following the procedure of Example 1 while using 60 g (0.50 mol) of diethylene glycol monomethyl ether as the solvent for the cyclization in place of n-octanol, the amount of the target product, hexadecafluorovanadylphthalocyanine, was found to be 23.1 gr (yield: 71.1 mol percent). |
41.5 - 52.9% | With oxygen; at 150℃; for 5h;Product distribution / selectivity; | Comparative Example 1; When the reaction was performed by following the procedure of Example 1 while using 58.6 gr (0.41 mol) of methyl naphthalene as a solvent for the cyclization in place of n-octanol, the weight of hexadecafluorovanadyl phthalocyanine was 17.2 gr (yield: 52.9 mol percent).; Comparative Example 2; When the reaction was performed by following the procedure of Example 1 while using 58.6 gr (0.41 mol) of methyl naphthalene as a solvent for the cyclization in place of n-octanol, omitting the replacement with a nitrogen gas prior to the reaction and the introduction of a nitrogen gas during the course of the reaction, and supplying air at a flow rate of 5 ml/min to the reaction vessel, the weight of hexadecafluorovanadyl phthalocyanine was found to be 13.5 gr (yield: 41.5 mol percent). When the oxygen concentration in the reaction vessel was determined in this case with an oxygen concentration meter, it was found to be 20.5 vol percent. |
38.5 - 86.4% | With octanol; oxygen; at 150℃; for 5h;Product distribution / selectivity; | Example 1; Synthesis of hexadecafluorovanadylphthalocyanine; Into a separable flask of glass provided with a stirrer, a thermometer, a water separation tube, and a cooling tube and having an inner volume of 300 ml, a nitrogen gas was introduced at a rate of 500 ml/min for 10 minutes to replace the interior of the reaction vessel with the nitrogen gas. Then, the reaction vessel was charged with 30 gr (0.15 mol) of <strong>[1835-65-0]tetrafluorophthalonitrile</strong>, 58.6 gr (0.45 mol) of n-octanol, and 6.9 gr (0.0438 mol) of vanadium trichloride (produced by Sinko Kagaku K.K.). Again, a nitrogen gas was introduced at a rate of 500 ml/min for 10 minutes into the reaction vessel to replace the interior thereof with the nitrogen gas. When the oxygen concentration in the reaction vessel was determined with an oxygen concentration meter, it was found to be 1.8 vol percent. Under the condition of continued stirring, the reaction mixture in the reaction vessel was exposed to a current of nitrogen gas at a flow rate of 30 ml/min and heated. The linear speed of the gas at the inlet part (the connecting part between the reaction vessel and the cooling tube) was 0.6 cm/sec and the oxygen concentration in the reaction vessel was measured with an oxygen concentration meter to be found to be 1.8 vol percent. The temperature was elevated to 150° C. over two hours, then the reaction was further continued for three hours, and the reaction vessel was left cooling to normal room temperature. In the meanwhile, the flow of the nitrogen gas was continued. The conversion of <strong>[1835-65-0]tetrafluorophthalonitrile</strong> was determined by liquid chromatography, to find to be 99.2percent. The slurry resulting from the cyclization was filtered to separate a solid component. The solid component was washed with 300 gr of benzonitrile, then washed with 100 gr of methanol, and dried under a reduced pressure at 150° C. for 12 hours. The weight of the target product, hexadecafluorovanadyphthalocyanine, as calculated from the weight after drying, was 28.1 gr (yield: 86.4 mol percent).; Comparative Example 4; When the reaction was performed by following the procedure of Example 1 while omitting the replacement with a nitrogen gas prior to the reaction and the introduction of a nitrogen gas during the course of the reaction, and supplying air at a flow rate of 30 ml/min to the reaction vessel, the weight of hexadecafluorovanadyl phthalocyanine was found to be 12.5 gr (yield: 38.5 mol percent). When the oxygen concentration in the reaction vessel was determined at this time with an oxygen concentration meter, it was found to be 20.3 vol percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.4% | With potassium fluoride; In acetone; at -5 - 0℃; | Referential Example 1 Synthesis of 4,5-bis(2,5-dichlorophenoxy)-3,6-difluorophthalonitrile Into a separable flask of glass provided with a stirrer, a thermometer, a water separation tube, and a cooling tube and having an inner volume of 300 ml, 242.5 gr of acetone and 19.1 gr (0.0955 mol) of <strong>[1835-65-0]tetrafluorophthalonitrile</strong> were placed, to dissolve <strong>[1835-65-0]tetrafluorophthalonitrile</strong> in acetone homogeneously. Next, the resultant solution and 134 gr (0.2306 mol) of potassium fluoride were added together and the resultant reaction slurry was retained at -5° C. To this reaction slurry, 34.1 gr (0.2092 mol) of 2,5-dichlorophenol dissolved uniformly in 30.5 gr of acetone was added dropwise over a period of one hour. The reaction proceeding during the dropwise addition was continued with the reaction product cooled from the exterior so as to keep the interior temperature thereof in the range of -5° C. to 0° C. After the dropwise addition was completed, the reaction mixture was retained for additional two hours. After the reaction was completed, the contents of the flask were cooled to 20° C. and filtered to separate the solid component. The solid component was washed with 10 gr of acetone and the washed solid component and the filtrate were mixed together. The resultant filtrate was evaporated under a reduced pressure to expel acetone by distillation. The weight of the produced dry component was 45.8 gr (crude yield: 98.7 mol). This dry component was found to contain 42.9 gr of the target product, 4,5-bis(2,5-dichlorophenoxy)-3,6-difluorophthalonitrile (yield: 92.4 mol percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87.5% | With octanol; oxygen; benzonitrile; at 150℃; for 5h;Product distribution / selectivity; | Example 6; The reaction was performed by following the procedure of Example 4 while using 11.6 gr (0.0438 mol) of vanadyl acetyl acetonate in place of vanadium trichloride. The conversion of <strong>[1835-65-0]tetrafluorophthalonitrile</strong> was determined by liquid chromatography, to find to be 98.8percent. The reaction slurry resulting from the cyclization was filtered to separate a solid component. The solid component was washed with 300 gr of benzonitrile, then washed with 100 gr of methanol, and dried under a reduced pressure at 150° C. for 12 hours. The weight of the target product, hexadecafluorovanadylphthalocyanine, as calculated from the weight after drying, was 28.4 gr (yield: 87.5 mol percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With potassium fluoride; In water; toluene; acetonitrile; | Synthesis Example 1 In a 500 ml 4-necked flask, were poured 71.15 g (355 mmol) of <strong>[1835-65-0]tetrafluorophthalonitrile</strong>, 2.16 g (37.1 mmol) of potassium fluoride and 210 g of acetonitrile, and resulting was heated to 80° C. This mixture was kept at 80° C. with stirring, and to this mixture were dropped 4.40 g (17.7 mmol) of tetrachlorohydroquinone in 200 ml of acetonitrile over 1 hour. After dropping, reaction was performed at 80° C. for 6 hours. The reaction solution was cooled, filtrated, and the resulting residue washed with 30 ml and 15 ml of acetonitrile. After the filtrate had been concentrated on an evaporator to remove the solvent, 62.34 g of <strong>[1835-65-0]tetrafluorophthalonitrile</strong> was removed under in vacuo. To this was poured 27 ml of toluene and reflux performed for 1 hour. After cooling, the residue was washed with 5 ml, 25 ml and 5 ml of toluene, respectively, and further 12 ml of deionized water for three times. Finally, by drying the residue at 70° C. in vacuo, 9.08 g of 1,4-bis(3,4-dicyanotrifluorophenoxy)tetrachlorobenzene were obtained (yield: 84percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonia; sodium methylate; In methanol; | EXAMPLE 45 Synthesis of Tetrafluoro-1,3-diiminobenz[f]isoindoline Anhydrous ammonia was slowly bubbled through a stirred mixture of <strong>[1835-65-0]tetrafluorophthalonitrile</strong> (2.0 g), 25percent sodium methoxide in methanol (2.3 ml), and dry 1-butanol (10 ml) for 20 minutes. With continued ammonia introduction, the mixture was refluxed for 1 hour. After the resultant had cooled, the solvent was removed under vacuum with a rotary evaporator. The residue was treated with ether (50 ml) and the product was collected by filtration, washed sequentially with water (10 ml), and ether (10 ml), vacuum dried and weighed (0.45 g). | |
With ammonia; sodium methylate; In methanol; | EXAMPLE 45 Synthesis of Tetrafluoro-1,3-diiminobenz[f]isoindoline Anhydrous ammonia was slowly bubbled through a stirred mixture of <strong>[1835-65-0]tetrafluorophthalonitrile</strong> (2.0 g), 25percent sodium methoxide in methanol (2,3 ml), and dry 1-butanol (10 ml) for 20 minutes. With continued ammonia introduction, the mixture was refluxed for 1 hour. After the resultant had cooled, the solvent was removed under vacuum with a rotary evaporator. The residue was treated with ether (50 ml) and the product was collected by filtration, washed sequentially with water (10 ml), and ether (10 ml), vacuum dried and weighed (0.45 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium iodide; In N-methyl-acetamide; | EXAMPLE 1 After loading 5.0 g (25.0 mmol) of tetrafluorobenzene-o-dicarbonitrile (melting point: 86° C., Fluorochem Co.) and 4.15 g (25.0 mmol) of potassium iodide into a 100 ml 3-necked flask equipped with a reflux condenser tube, the interior of the flask was exchanged with nitrogen. To this was added 35 ml of dimethylformamide prior to reaction at 140° C. for 3 hours. Upon analysis of the reaction solution by gas chromatography (OV17 column, product of Shimazu Laboratories), 2,2',5,5',6,6'-hexafluorobiphenyl-3,3',4,4'-tetracarbonitrile was found to be produced with a tetrafluorobenzene-o-dicarbonitrile conversion rate of 63percent and 83percent selectivity. After cooling the reaction mixture to room temperature, 150 ml of ethyl acetate was added and the solution was washed with a 3percent aqueous hydrochloric acid solution and then with a 10percent aqueous sodium thiosulfate solution. After distilling off the ethyl acetate, the residue was purified by column chromatography (silica gel/toluene:hexane=7:3) to obtain 2.10 g of 2,2',5,5',6,6'-hexafluorobiphenyl-3,3',4,4'-tetracarbonitrile. The yield was 46percent. The product analysis values were as follows. MS measurement, M+: 362 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78.3 mol% | With potassium fluoride; In acetone; | SYNTHESIS EXAMPLE 4 Synthesis of 3-(2,6-dibutyl-4-methylphenoxy)-4,5-bis(4-cyanophenoxy)-6-fluorophthalonitrile In a four-neck separable flask having an inner volume of 500 ml, 60 g (0.30 mol) of <strong>[1835-65-0]tetrafluorophthalonitrile</strong>, 41.8 g (0.72 mol) of potassium fluoride, and 160 ml of acetone. Further, to a dropping funnel attached thereto, 71.5 g (0.60 mol) of 4-cyanophenol and 110 ml of acetone were placed. The 4-cyalophenol/acetone mixed solution was added dropwise from the dropping funnel to the flask over a period of about two hours while kept stirred at -1° C. The stirring was subsequently continued for about two hours. Thereafter, the contents of the flask were stirred overnight, with the reaction temperature thereof slowly raised to room temperature. Then, to this flask, 79.8 g (0.30 mol) of 2,6-dibutyl-4-methylphenol, 20.9 g (0.36 mol) of potassium fluoride, and 15.0 mol of acetone were charged and the mixture was kept stirred at 40° C. for 10 hours. The reaction solution was cooled and filtered. The filtrate was distilled by a rotary evaporator to expel the acetone and was recrystallized from methanol. The produced crystals were separated by filtration and vacuum dried to afford 151.3 g of 3-(2,6-dibutyl-4-methylphenoxy)-4,5-bis(4-cyanophenoxy)-6-fluorophthalonitrile (yield: 78.3 mol percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78.6 mol% | With potassium fluoride; In acetone; acetonitrile; | SYNTHESIS EXAMPLE 6 Synthesis of 3-(2,6-dimethylphenoxy)-4,5-bis(phenylthio)-6-fluorophthalonitrile In a four-neck separable flask having an inner volume of 500 ml, 60 g (0.30 mol) of <strong>[1835-65-0]tetrafluorophthalonitrile</strong>, 41.8 g (0.72 mol) of potassium fluoride, and 160 ml of acetone were placed. Further, in a dropping funnel attached thereto, 33.0 g (0.60 mol) of thiophenol was charged. The thiophenol from the dropping funnel was added dropwise from the dropping funnel while kept stirred, with the speed of dropping adjusted so as to keep the reaction temperature of not more than 40° C. and the stirring was subsequently continued for about two hours. Then, to this flask, 40.3 g (0.33 mol) of 2,6-dimethylphenol, 20.9 g (0.36 mol) of potassium fluoride, and 40 ml of acetonitrile were charged. The mixture was kept stirred under reflux for 8 hours. The reaction solution was cooled and filtered. The filtrate was washed with 600 ml of acetonitrile and filtered. The combined filtrate was distilled by a rotary evaporator to expel the acetonitrile and was recrystallized from methanol. The produced crystals were separated by filtration and vacuum dried to afford 113.8 g of 3-(2,6-dimethylphenoxy)-4,5-bis(phenylthio)-6-fluorophthalonitrile (yield: 78.6 mol percent). |
78.6 mol% | With potassium fluoride; In methanol; acetonitrile; | Synthesis Example 1 Synthesis of 3-(2,6-dimethylphenoxy)-4,5-bis(phenylthio)-6-fluorophthalonitrile A 500-ml four-neck separable flask was charged with 60 g (0.30 mol) of <strong>[1835-65-0]tetrafluorophthalonitrile</strong>, 41.8 g (0.72 mol) of potassium fluoride, and 160 ml of acetonitrile and further a dopping funnel was charged with 66.1 g (0.60 mol) of thiophenol. The contents of the flask were continuously stirred for about 8 hours after the thiophenol from the dropping funnel was added dropwise to the reactants in the flask at a speed so adjusted as to keep the reaction temperature below 40° C. Then, the flask was charged with 40.3 g (0.33 mol) of 2,6-dimethylphenol, 20.9 g (0.36 mol) of potassium fluoride, and 40 ml of acetonitrile. The contents of this flask were continuously stirred as refluxed for eight hours. The flask with its contents was cooled and the reaction solution therein was filtered. The residue of filtration was washed with 600 ml of acetonirrile, filtered, and combined with the filtrate. The combined filtrate was distilled by the use of a rotary evaporator to expel acetonitrile by evaporation. The residue of the distillation was combined with methanol and recrystallized. The crystals consequently obtained were filtered and vacuum dried to obtain 113.8 g (yield: 78.6 mol percent) of 3-(2,6-dimethylphenoxy)-4,5-bis(phenylthio)-6-fluorophthalonitrile was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77.5 mol% | With potassium fluoride; In acetone; | SYNTHESIS EXAMPLE 5 Synthesis of 3-(2,6-dimethylphenoxy)-4,5-bis(4-cyanophenoxy)-6-fluorophthalonitrile In a four-neck separable flask having an inner volume of 500 ml, 60 g (0.30 mol) of <strong>[1835-65-0]tetrafluorophthalonitrile</strong>, 41.8 g (0.72 mol) of potassium fluoride, and 160 ml of acetone. Further, in a dropping funnel attached thereto, 71.5 g (0.60 mol) of 4-cyanophenol and 110 ml of acetone were placed. The 4-cyalophenol/acetone mixed solution was added dropwise from the dropping funnel to the flask over a period of about two hours while kept stirred at -1° C. The stirring was subsequently continued for about two hours. Thereafter, the contents of the flask were stirred overnight, with the reaction temperature thereof slowly raised to room temperature. Then, to this flask, 36.7 g (0.30 mol) of 2,6-dimethylphenol, 20.9 g (0.36 mol) of potassium fluoride, and 15.0 ml of acetone were charged and the mixture was kept stirred at 40° C. for 10 hours. The reaction solution was cooled and filtered. The filtrate was distilled by a rotary evaporator to expel the acetone and was recrystallized from methanol. The produced crystals were separated by filtration and vacuum dried to afford 116.3 g of 3-(2,6-dimethylphenoxy)-4,5-bis(4-cyanophenoxy)-6-fluorophthalonitrile (yield: 77.5 mol percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82.1 mol% | With potassium fluoride; In acetone; | SYNTHESIS EXAMPLE 1 Synthesis of 3-(2,6-dimethylphenoxy)-4,5-bis(2,5-dichlorophenoxy)-6-fluorophthalonitrile In a four-neck separable flask having an inner volume of 500 ml, 60 g (0.30 mol) of <strong>[1835-65-0]tetrafluorophthalonitrile</strong>, 41.8 g (0.72 mol) of potassium fluoride, and 160 ml of acetone were charged. Further, in a dropping funnel attached thereto, 97.8 g (0.60 mol) of 2,5-dichlorophenol and 110 ml of acetone were charged. The 2,5-dichlorophenol/acetone mixed solution was added dropwise from the dropping funnel to the flask over a period of about two hours while kept stirred at -1° C. The stirring was subsequently continued for about two hours. Thereafter, the contents of the flask were stirred overnight, with the reaction temperature thereof slowly raised to room temperature. Then, to this flask, 36.6 g (0.30 mol) of 2,6-dimethylphenol, 20.9 g (0.36 mol) of potassium fluoride, and 15.0 ml of acetone were charged and the mixture was kept stirred at 40° C. for 10 hours. The reaction solution was cooled and filtered. The filtrate was distilled by a rotary evaporator to expel the acetone and was recrystallized from methanol. The produced crystals were separated by filtration and vacuum dried to afford 144.8 g of 3-(2,6-dimethylphenoxy)-4,5-bis(2,5-dichlorophenoxy)-6-fluorophthalonitrile (yield: 82.1 mol percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80.5 mol% | With potassium fluoride; In acetone; | SYNTHESIS EXAMPLE 2 Synthesis of 3-(2,6-dibromo-4-methylphenoxy)-4,5-bis(2,5-dichlorophenoxy)-6-fluorophthalonitrile In a four-neck separable flask having an inner volume of 500 ml, 60 g (0.30 mol) of <strong>[1835-65-0]tetrafluorophthalonitrile</strong>, 41.8 g (0.72 mol) of potassium fluoride, and 160 ml of acetone were placed. Further, in a dropping funnel attached thereto, 97.8 g (0.60 mol) of 2,5-dichlorophenol and 110 ml of acetone were placed. The 2,5-dichlorophenol/acetone mixed solution was added dropwise from the dropping funnel to the flask over a period of about two hours while kept stirred at -1° C. The stirring was subsequently continued for about two hours. Thereafter, the contents of the flask were stirred overnight, with the reaction temperature thereof slowly raised to room temperature. Then, to this flask, 79.8 g (0.30 mol) of 2,6-dibromo-4-methylphenol, 20.9 g (0.36 mol) of potassium fluoride, and 15.0 ml of acetone were charged and the mixture was kept stirred at 40° C. for 10 hours. The reaction solution was cooled and filtered. The filtrate was distilled by a rotary evaporator to expel the acetone and was recrystallized from methanol. The produced crystals were separated by filtration and vacuum dried to afford 176.8 g of 3-(2,6-dibromo-4-methylphenoxy)-4,5-bis(2,5-dichlorophenoxy)-6-fluorophthalonitrile (yield: 80.5 mol percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With KF; In acetonitrile; | Example 20 CoPcF8 (PhO) 8 (SO3 H) 6 Synthesis example (4) of starting material CoPcF8 (Pho) 8 20.0 g (100 mmol) of <strong>[1835-65-0]tetrafluorophthalonitrile</strong>, 18.8 g (100 mmol) of phenol, 10.8 g of KF and 100 ml of acetonitrile were fed into a 200 ml of a four-necked flask, and the reaction mixture was stirred at 5° C. for 3 hours. Thereafter, the solid matter was filtrated and the filtrate was evaporated for dryness. There was thus obtained 27.4 g of 3,6-difluoro-4,5-bisphenoxyphthalonitrile. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | In para-xylene; at 150℃; for 0.5h;Inert atmosphere; Reflux; | BCl3 (4?mL, 1?M solution in p-xylene) was added to dry <strong>[1835-65-0]tetrafluorophthalonitrile</strong> (800?mg, 4?mmol under an argon atmosphere. The vessel was placed in a preheated oil bath (150?°C) and the mixture was stirred and left to reflux for 30?min. The solvent was removed under reduced pressure and the resulting solid was subjected to silica gel column chromatography (eluent: DCM) (455?mg, 53percent). 19F NMR (282 MHz, CDCl3, 300K): delta (ppm)=?146.95 (m, 6F);?136.65 (m, 6F). 11B NMR (96 MHz, CDCl3, 300K): delta (ppm)=?14.20 (s, 1B). UV?Vis (CHCl3): lambdamax (nm) (epsilon×103Lmol?1cm?1)=307 (43.0), 573 (100.2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
8.3 g | With 1,8-diazabicyclo[5.4.0]undec-7-ene; In pentan-1-ol; at 130℃; for 8h; | 3,4,5,6- tetrafluoro phthalonitrile 0.05 mol, ofzinc bromide 0.015mol, and , 1,8- diazabicyclo [5.4.0] undec-7-en 0.05 mol were added to amyl alcohol 66 g andstirred. Thereaction temperature was raised to 130 andthe reaction was carried out for 8 hours. After the reaction was complete, thereaction solution was cooled down. The crystals were filtered under reducedpressure and were dispersedly filtered in the mixed solution of methanol 50gfor 1 hour. The crystals were suction filtered and vacuum dried at 60 toobtain phthalocyanine compound 8.3 g. |
Tags: 1835-65-0 synthesis path| 1835-65-0 SDS| 1835-65-0 COA| 1835-65-0 purity| 1835-65-0 application| 1835-65-0 NMR| 1835-65-0 COA| 1835-65-0 structure
[ 773-82-0 ]
2,3,4,5,6-Pentafluorobenzonitrile
Similarity: 0.95
[ 508203-48-3 ]
2,3-Difluoro-4-methylbenzonitrile
Similarity: 0.93
[ 773-82-0 ]
2,3,4,5,6-Pentafluorobenzonitrile
Similarity: 0.95
[ 508203-48-3 ]
2,3-Difluoro-4-methylbenzonitrile
Similarity: 0.93
[ 773-82-0 ]
2,3,4,5,6-Pentafluorobenzonitrile
Similarity: 0.95
[ 508203-48-3 ]
2,3-Difluoro-4-methylbenzonitrile
Similarity: 0.93
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