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CAS No. : | 2043-47-2 | MDL No. : | MFCD00039543 |
Formula : | C6H5F9O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JCMNMOBHVPONLD-UHFFFAOYSA-N |
M.W : | 264.09 | Pubchem ID : | 74883 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 10.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 32.73 |
TPSA : | 20.23 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 2.24 |
Log Po/w (XLOGP3) : | 3.03 |
Log Po/w (WLOGP) : | 6.62 |
Log Po/w (MLOGP) : | 2.99 |
Log Po/w (SILICOS-IT) : | 3.57 |
Consensus Log Po/w : | 3.69 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.06 |
Solubility : | 0.232 mg/ml ; 0.000879 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.12 |
Solubility : | 0.2 mg/ml ; 0.000758 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.83 |
Solubility : | 0.395 mg/ml ; 0.0015 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.3 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P332+P313-P362-P403+P235 | UN#: | 1993 |
Hazard Statements: | H315-H319-H225 | Packing Group: | Ⅲ |
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 |
---|---|---|
85% | With water; In N,N-dimethyl-formamide; at 125 - 130℃; under 9000.9 Torr; for 30h;Green chemistry; | (2) In another 4 liters of the pressure-resistant reactor, 750 g of perfluorobutylethyl iodide obtained in (1) was added, and the mixture was heated to 125 ° C with stirring. A 3000 g solution of 5percent aqueous dimethylformamide was added to the reactor at a rate of 30 g/min using a metering pump. The temperature was controlled at 125-130 ° C, the pressure was not higher than 1.2 MPa, and the reaction was continued for 30 hours.Remove the heat.The organic phase was separated by neutralizing with 1000 g of a 11.3percent aqueous potassium hydroxide solution.Wash once with 1000 g of deionized water, separate the organic phase, remove the light components,490 g of an intermediate product of 85percent of a fluorine-containing alcohol and 8percent of a fluorine-containing olefin were obtained. |
With potassium hydroxide; In 1-methyl-pyrrolidin-2-one; water; dimethyl sulfoxide; at 140℃; under 7125.71 Torr; for 10h; | The perfluoroalkyl ethyl iodide, a mixed solvent and water were added to the reaction kettle, the reaction containing perfluoroalkylethanol, by-product olefin, solvent salt and water mixture was added to the rectification column minus Pressure distillation to obtain a distillate and a bottoms liquid, the distillate is a perfluoroalkylethanol, a byproduct mixture of the alkene and water, and the bottom liquid is a solvent salt; and subjecting the obtained distillate to azeotropic distillation to obtain a by-produced olefin And water mixture,And a perfluoroalkylethanol product; subjecting a mixture of by-product olefins and water obtained by azeotropic distillation to standstill liquid separation to obtain a crude by-product olefin and water, and subjecting the crude by-product olefin to a drying treatment to obtain a byproduct olefin product , The water obtained by the separation can be recycled for the hydrolysis of perfluoroalkylethyl iodide;The solvent of the bottom liquid solvent obtained by the vacuum distillation is treated with a strong alkali and then filtered to obtain a mixed solvent and metal iodide. The mixed solvent can be recovered for hydrolysis of perfluoroalkylethyl iodide. Reaction feeding formula shown in Table 1, the reaction parameters and the implementation of control results shown in Table 2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With toluene-4-sulfonic acid; In toluene; at 20℃;Reflux; | Maleic anhydride (17.2 g, 176 mmol), lH,lH,2H,2H,-perfluorohexanol (93.1 g, 353 mmol), /?-toluenesulfonyl hydroxide (/?-TsOH) (3.4 g, 17.6 mmol) and toluene (50OmL) were heated to reflux for 8 h. An additional amount ofp- TsOH (3.4 g, 17.6 mmol) was added after 4 h of reflux. The solution was stirred overnight at room temperature. The solution was diluted with ethyl acetate (50OmL) and washed three times with brine (25OmL each). The combined extracts were washed with a further washing of ethyl acetate (30OmL). The combined organics were dried over anhydrous MgStheta4 and concentrated to yield a colorless oil (85.8 g, 80% yield, 98% purity). The structure of the product was confirmed by 1H NMR and LC/MS as di(lH,lH,2H,2H-perfluorohexyl) maleate. |
80% | With toluene-4-sulfonic acid; In toluene; at 20℃;Reflux; | Maleic anhydride (17.2 g, 176 mmol), 1H,1H,2H,2H,-perfluorohexanol (93.1 g, 353 mmol), p-toluenesulfonyl hydroxide (p-TsOH) (3.4 g, 17.6 mmol) and toluene (500 mL) were heated to reflux for 8 h. An additional amount of p-TsOH (3.4 g, 17.6 mmol) was added after 4 h of reflux. The solution was stirred overnight at room temperature. The solution was diluted with ethyl acetate (500 mL) and washed three times with brine (250 mL each). The combined extracts were washed with a further washing of ethyl acetate (300 mL). The combined organics were dried over anhydrous MgSO4 and concentrated to yield a colorless oil (85.8 g, 80% yield, 98% purity). The structure of the product was confirmed by 1H NMR and LC/MS as di(1H,1H,2H,2H-perfluorohexyl) maleate. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91.8% | With trifluoromethylsulfonic anhydride; triethylamine; In dichloromethane; at 5℃; for 24h; | First, 26.4 g of 2-(perfluorobutyl)ethanol and 75 ml of dehydrated methylene chloride were put in a 200 ml flask provided with a calcium chloride tube, and cooled to 5 C. Then, 35.27 g of trifluoromethanesulfonic anhydride was dropped to the mixture while being stirred. Subsequently, 12.65 g of triethylamine was dropped to the mixture while being stirred. After the dropping, the resultant mixture was stirred for 24 hours. The resultant reaction solution was washed with 30 ml of water, further washed with 30 ml of 3% sulfuric acid, again washed with 30 ml of water, and dried with sodium sulfate. The solvent was then distilled off. The residue was distilled (b.p. 88 C. to 90 C./28 mmHg), to obtain 35.26 g (Y: 91.8%) of 2-(perfluorobutyl)ethyl trifluoromethanesulfonate. The purity of the resultant compound was 94.2% as measured by GC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With water;silver nitrate; copper(II) sulfate; at 180℃;Gas phase;Conversion of starting material; | The catalyst of Preparation Example 8 (20 g) was placed in a stainless-steel reaction tube having an inner diameter of 10 mm and length of 250 mm, and was heated to 180° C. with a heater. CF3CF2 (CF2CF2)pCH2CH2I (mixture having a molar ratio of constituents of p=1/p=2/p=3/p=4/p=5/p=6=1.0/9.3/2.7/1.1/0.48/0.17) and water were introduced into a vaporizer at a rate of 2.8 g/hr and 12 g/hr, respectively, and were vaporized. Air was introduced into the reaction tube as a carrier gas at a rate of 35 cc/min. The vaporized gases were carried to the catalyst in the above reaction tube by the air to cause a catalytic reaction on the catalyst. Reaction products were recovered with an ice trap and a dry ice/methanol trap provided at the outlet of the reaction tube. The GC analysis of the products revealed that the corresponding alcohols were formed at the degree of conversion of 91percent and selectivity of 91percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 10H-phenothiazine; In tert-butyl alcohol; at 160℃; for 6h; | Into a pressure resistant autoclave (0.5 liter) equipped with stirring vanes (disk turbine), FI, potassium (meth)acrylate, PTZ and BuOH were charged in the amounts (unit: mol) as shown in Table 1, and an ester-forming reaction was carried out under the reaction conditions shown in Table 1 to obtain a reaction mixture. The conversion and selectivity of the reaction are shown in Table 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In tetrahydrofuran; at 0℃; for 2h; | <strong>[2043-47-2]1H,1H,2H,2H-nonafluoro-1-hexanol</strong> (52.8 g) as fluoro alcohol and triethylamine (50 g) were dissolved in 500 ml of tetrahydrofuran. A solution of 18.1 g of acryloyl chloride as acid chloride in 100 ml of tetrahydrofuran was dropped in this solution over 2 hours while the mixture was being cooled in ice and stirred. After the completion of the dropping, the resulting white precipitate was filtrated and tetrahydrofuran and triethylamine were removed from the filtrate using a rotary evaporator. NMR measurement revealed that the resulting compound was 1H,1H,2H,2H-nonafluorohexyl acrylate. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Purification / work up; | A mixture of 1H,1H,2H,2H-perfluoroalkan-1-ols, 4.5 g (Mixture 1, average MW=481, spiked with perfluorododecyl iodide), diethanolamine (1.7 wt. %), and water (11 wt. %), were charged in a 5-mL stainless steel shaker tube and heated to 200 C. for 4 hours. After the separation of aqueous phase, analysis was conducted according to Test Method 2. The level of perfluorododecyl iodide in the mixture of 1H,1H,2H,2H-perfluoroalkan-1-ols had decreased from 188 mg/kg to 3 mg/kg. Example 3 A mixture of 1H,1H,2H,2H-perfluoroalkan-1-ols, 280 g (Mixture 1, 0.582 mol, average MW=481), ethanolamine NH2CH2CH2OH (4.2 g, 0.069 mol, 1.5 wt. %), water (28 g, 10 wt. %), and isopropyl alcohol, MW=60 (14 g, 5 wt. %), were charged to a 400-mL stainless steel shaker tube, shaken and heated to 200 C. for 4 hours. Perfluorooctyl iodide (190 mg/kg), and perfluorooctanoic acid ester (80 mg/kg). After the separation of aqueous phase after the treatment, analyses were conducted according to Test Methods 1 and 2. The level of perfluorooctanoic acid had decreased from 100 mg/kg to 6 mg/kg. The level of perfluorooctyl iodide had decreased from 190 mg/kg to less than 2 mg/kg. The level of perfluorooctanoic acid ester had decreased from 80 mg/kg to less than 2 mg/kg. Example 4 A mixture of 1H,1H,2H,2H-perfluoroalkan-1-ols, 450 g (Mixture 1, 0.936 mol, average MW=481), ethanolamine (6.75 g, 1.5 wt. %), and water (45 g, 10 wt. %), were charged to a 400-mL stainless steel shaker tube, shaken and heated to 200 C. for 4 hours. After the separation of aqueous phase, analyses were conducted according to Test Methods 1 and 2. The level of perfluorooctanoic acid had decreased from 100 mg/kg to 4 mg/kg. The level of perfluorooctyl iodide had decreased from 190 mg/kg to less than 2 mg/kg. The level of perfluorooctanoic acid ester had decreased from 80 mg/kg to less than 2 mg/kg. Example 5 A mixture of 1H,1H,2H,2H-perfluoroalkan-1-ols, 4.17 g (Mixture 1, average MW=481), diethanolamine NH(CH2CH2OH)2 (0.09 g, 2.1 wt. %), water (0.2 g, 4.9 wt. %), were charged in a 5-mL stainless steel shaker tube and heated to 195 C. for 4 hours. After the separation of aqueous phase, analyses were conducted according to Test Methods 1 and 2. The level of perfluorooctanoic acid in the mixture of 1H,1H,2H,2H-perfluoroalkan-1-ols had decreased from 80 mg/kg to 4 mg/kg. The final level of C5F11COOH was 5-8 mg/kg, C6F13COOH was less than 4 mg/kg, C8F17COOH and C9F19COOH were below detection. The level of perfluorooctyl iodide had decreased from 90 mg/kg to less than 2 mg/kg. Examples 8-18 A mixture of 1H,1H,2H,2H-perfluoroalkan-1-ols, (3-5 g, Mixture 1, average MW=481 for Examples 8-18) combined with the additives in the amounts listed in Table 3 as weight percent of Mixture 1, were charged to a shaker tube and heated to the temperature designated in Table 3 for the time listed. After separation, analyses were conducted according to Test Methods 1 and 2. The starting and final levels of impurities were as listed in Table 3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In toluene; at 0 - 20℃; for 12h; | 18.8 g (71.1 mmol) of the fluorinated alcohol (Fluorochem Limited) and 8.63 g (85.3 mmol) of triethylamine are dissolved in 120 ml of dry toluene. 8.82 g (35.6 mmol) of 5- nitroisophthaloyl chloride is slowly added portionwise to the reaction mixture at 0-100C under nitrogen atmosphere. A large mass of a white solid is formed and as the reaction became difficult to stir, 280 ml of dry toluene is added. The reaction mixture is stirred at room temperature for 12 hours. Then water (300 ml) is added, the suspension is stirred for 1 hour and the solid is filtered off, washed repeatedly with water and dried in an oven to give14.9 g of the compound of formula 108, white solid, m.p. 91-92C. 1H NMR: (300 MHz, acetone-Gfe): delta = 9.00 (br s, ArH, 2H); 8.95 (br s, ArH, 1H); 4.83 (t, J = 6.0 Hz, OCH2CH2CF2, 4H); 3.05-2.80 (m, OCH2CH2CF2, 4H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; In water; | 3-(3-(3,3,4,4,5,5,6,6,6)Nonafluorohexyloxypyrazinyl)-1-azabicyclo[2.2.2]octan-3-ol hydrochloride (22) To a solution of 30 ml of 3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol that had reacted with 0.5 g of Na (0.022 mol) was added 1.63 g of (7) (0.0068 mol). The reaction was heated to 80 C. for 2 h, the reaction cooled to ambient temperature, and 35 ml of 1 N HCl was added. The excess hexanol was azeotroped from the reaction with water and the residue made basic with saturated aqueous K2 CO3. The mixture was extracted 3* with 25 ml of CH2 Cl2, the extracts washed with brine, and the solvent evaporated. The residue was purified by radial chromatography eluding with 5% ethanol-0.5% NH4 OH-CHCl3 and finally with 10% ethanol-1% NH4 OH-CHCl3 to give 2.38 g of the free base of (22) as a tan solid. NMR ppm (CDCl3) 1.15 (1H, m), 1.45 (2H, m), 2.22 (1H, m), 2.6-3.0 (6H, m), 3.07 (1H, m), 3.65 (1H, bs), 4.25 (1H, d), 4.8 (2H, m), 8.04 (1H, d), 8.20 (1H, d). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In toluene; | Example 14 Production of Exemplified Compound 126 {circle around (1)}: A solvent comprising 1.1 g of triethylamine and 5 g of toluene was added dropwise to a mixture comprising 2.47 g of 4-benzyloxybenzoic chloride (this compound was prepared from 4-benzyloxybenzoic acid and oxalyl chloride), 2.64 g of 2-n-perfluorobutylethanol and 10 g of toluene in 30 minutes. After finishing the adding dropwise, the mixture was stirred at room temperature for 6 hours. Deposited salts were filtered off, and the filtrate was neutralized with 1/2 N hydrochloric acid and washed with water. Then, toluene was distilled off under reduced pressure, and the resultant residue was recrystallized from methanol, whereby 3.3 g of 4-benzyloxybenzoic acid 2'-n-perfluorobutylethyl ester was obtained in the form of a colorless crystal. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.2% | With toluene-4-sulfonic acid; hydroquinone; at 80℃; for 5.5h;Green chemistry; | (3) In the configuration of electromagnetic stirring, rectification column, thermometer, constant pressure dropping funnel,In a 2-liter reactor such as a separator or a condenser, 1000 g of an intermediate product (3.22 mol of a fluorine-containing alcohol), 8 g of p-toluenesulfonic acid, and 5 g of hydroquinone were added.The temperature was raised to 80 C with stirring, and 220 g (3.05 mol) of acrylic acid was added dropwise.The feeding time is 1.5 hours. At the end of the reaction, no significant water droplets were produced after 4 hours of continuous reaction. The fluorine-containing olefin and the unreacted fluoroalcohol are distilled off. The product was again distilled to 895 g of perfluorobutylethyl acrylate with a purity of 99.12% and a yield of 92.2%. |
84% | Example 2In a 5-liter, four-necked glass reactor were placed 3 liters of methylene chloride, 7 g (69 mmol) of triethylamine, 81 g (764 mmol) of sodium carbonate, 100 g (379 mmol) of 3,3,4,4,5,5,6,6,6-nonafluorohexanol and 0.5 g of Sumilizer GM. Thereto was dropwise added 55 g (764 mmol) of acrylic acid. Then, 135 g (765 mmol) of benzenesulfonic acid chloride was added dropwise while the reaction temperature was kept at 40 C. or lower. After the completion of the dropwise addition, stirring was conducted at 30 C. for 2 hours to obtain a reaction mixture. At this point, the conversion was 88% and the selectivity was 99%. 400 ml of water was added to the reaction mixture. Stirring was conducted for 1 hour. Then, the reaction mixture was allowed to stand. An organic layer was separated from an aqueous layer. The organic layer was subjected to distillation under reduced pressure to remove methylene chloride. To the distillation residue obtained was added 2 liters of methylene chloride. There were further added 15 g (148 mmol) of triethylamine and 10 g (139 mmol) of acrylic acid. To the mixture was dropwise added 24 g (136 mmol) of benzenesulfonic acid chloride while the reaction temperature was kept at 40 C. or lower. After the completion of the dropwise addition, stirring was conducted for 2 hours while the temperature of reaction mixture was kept at 30 C. At this point, the conversion was 99% or more and the selectivity was 99%. 250 ml of water was added to the reaction mixture, followed by stirring for 30 minutes. The reaction mixture was allowed to stand. An organic layer was separated from an aqueous layer. The organic layer was washed two times each with 250 ml of water, after which the organic layer was subjected to distillation under reduced pressure to remove the methylene chloride contained therein. To the distillation residue obtained was added 0.5 g of a polymerization inhibitor, Sumilizer GM. The mixture was subjected to distillation under reduced pressure to obtain 101 g (317 mmol, yield: 84%) of 3,3,4,4,5,5,6,6,6-nonafluorohexyl acrylate. | |
76% | Example 1In a 3-liter, four-necked glass reactor were placed 1 liter of methylene chloride, 100 g (379 mmol) of 3,3,4,4,5,5,6,6,6-nonafluorohexanol, 30 g (417 mmol) of acrylic acid, 73 g (414 mmol) of benzenesulfonic acid chloride and 0.5 g of a polymerization inhibitor (Sumilizer GM, a product of Sumitomo Chemical Co., Ltd.). At this point, the mixture caused substantially no heat generation. Then, while the mixture was cooled at 40 C. or lower, 84 g (832 mmol) of triethylamine was slowly added dropwise. After the completion of the dropwise addition, the mixture was stirred at 30 C. for 3 hours. The reaction mixture obtained was subjected to gas chromatography for analysis. The conversion was 99% or more and the selectivity was 99%. 250 ml of water was added to the reaction mixture, followed by stirring for 30 minutes. The mixture was allowed to stand. An organic layer separated was divided. The organic layer was washed two times each with 250 ml of water, after which the organic layer was subjected to distillation under reduced pressure to remove the methylene chloride contained therein. To the distillation residue obtained was added 0.5 g of a polymerization inhibitor, Sumilizer GM. The mixture was subjected to distillation under reduced pressure to obtain 92 g (289 mmol, yield: 76%) of 3,3,4,4,5,5,6,6,6-nonafluorohexyl acrylate. |
With toluene-4-sulfonic acid;Sumilizer GM; In dichloromethane; at 43℃; under 760.051 Torr;Product distribution / selectivity; | Comparative Example 1In a 100-ml, three-necked glass reactor were placed 50 ml of methylene chloride, 10 g (38 mmol) of 3,3,4,4,5,5,6,6,6-nonafluorohexanol, 10 g (139 mmol) of acrylic acid, 0.1 g of a polymerization inhibitor, Sumilizer GM and 0.2 of toluenesulfonic acid. The mixture was heated. A reaction was allowed to proceed while distillation was made under normal pressure to remove the generated water together with methylene chloride. Every time when the amount of methylene chloride became small and the reactor-inside temperature exceeded 43 C., fresh methylene chloride was added into the reactor, to conduct the reaction for total 10 hours. At this point, the conversion was 82% and the selectivity was 84%. | |
With methanesulfonyl chloride; triethylamine;Sumilizer GM; In toluene; at 20 - 40℃; for 1h;Product distribution / selectivity; | Example 5In a 200-ml, three-necked glass reactor were placed 80 ml of toluene, 10 g (38 mmol) of 3,3,4,4,5,5,6,6,6-nonafluorohexanol, 5 g (69 mmol) of acrylic acid, 7 g (61 mmol) of methanesulfonic acid chloride and 0.1 g of a polymerization inhibitor, Sumilizer GM. While the reaction temperature was kept at 40 C. or lower, 15 g (149 mmol) of triethylamine was added dropwise. After the completion of the dropwise addition, stirring was conducted at room temperature for 1 hour. At this point, the conversion was 98% and the selectivity was 99%. | |
With 4-methyl-morpholine; benzenesulfonyl chloride;Sumilizer GM; In dichloromethane; at 40℃;Product distribution / selectivity; | Example 6In a 100-ml, three-necked glass reactor were placed 50 ml of methylene chloride, 10 g (38 mmol) of 3,3,4,4,5,5,6,6,6-nonafluorohexanol, 5 g (69 mmol) of acrylic acid, 7 g (40 mmol) of benzenesulfonic acid chloride and 0.1 g of a polymerization inhibitor, Sumilizer GM. While the reactor-inside temperature was kept at 40 C. or lower, 14 g (139 mmol) of N-methylmorpholine was added dropwise. At this point, the conversion was 95% and the selectivity was 99%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; benzenesulfonyl chloride;Sumilizer GM; In dichloromethane; at 20 - 40℃; for 1h; | Example 3In a 200-ml, three-necked glass reactor were placed 80 ml of methylene chloride, 10 g (38 mmol) of 3,3,4,4,5,5,6,6,6-nonafluorohexanol, 5 g (58 mmol) of methacrylic acid, 10 g (57 mmol) of benzenesulfonic acid chloride and 0.1 g of a polymerization inhibitor, Sumilizer GM. While the reaction temperature was kept at 40 C. or lower, 12 g (119 mmol) of triethylamine was added dropwise. After the completion of the dropwise addition, stirring was conducted at room temperature for 1 hour. At this point, the conversion was 99% and the selectivity was 99%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | To a mixture, kept under stirring, of C4F9CH2CH2OH(200 g, 0.757 moles), tetrahydrofurane (350 ml) and cyclohexane (300 ml) at 250C, an aqueous solution ofNaOH (400 ml, 50%) was added drop-wise. After stirring for 2 hours, benzyltriethyl ammonium chloride (25 g, 0.11 moles) as phase transfer catalyst, and then 1-bromopentane (200 g, 1.32 moles) were added. The reaction mixture was kept under stirring at 4O0C for 40 hours, then at 7O0C for 8 hours. The resulting mixture was poured into water and the organic phase thus ob- tained was washed two times with water. After removing the fraction having a low boiling point, the raw product was subjected to distillation at reduced pressure, thus obtaining 200 g of C4F9CH2CH2O (CH2) 4CH3 (yield 79%, boiling point 183C, n 1.3435) . Spectrographic data confirm the obtained structure: GC/MS m/z at 335 (M+H)+, 277 (M-CH2CH2CH2CH3) +, 73 ( -CH2OCH2CH2CH3) +, 43 (- CH2CH2CH3) +; for NMR data see Tables 1-2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | To a mixture, kept under stirring, of C4F3CH2CH2OH (200 g, 0.757 moles), tetrahydrofurane (350 ml) and cyclohexane (300 ml) at 250C, an aqueous solution of NaOH (400 ml, 50%) was added drop-wise. After stirring for 2 hours, benzyltriethyl ammonium chloride (25 g, 0.11 moles) as phase transfer catalyst, and then 1- bromopropane (170 g, 1.38 moles) were added. The reaction mixture was kept under stirring at 400C for 40 hours, then at 700C for 8 hours. The resulting mixture was poured into water and the organic phase thus obtained was washed two times with water. After removing the fraction having a low boiling point, the raw product was subjected to distillation at reduced pressure, ? thus obtaining 200 g of C4F9CH2CH2O (CH2) 2CH3 (yield 86%, boiling temp. 1470C, n 1.3255) . Spectrographic data confirm the obtained structure: GC/MS m/z at 305 (M- H)+, 377 (M-CH2CH3J+, 73 ( -CH2OCH2CH2CH3) +, 43 (- CH2CH2CHj) + ; for NMR data see Tables 1-2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | In dichloromethane; at 0 - 45℃; | General procedure: To a solution of 1H,1H,2H,2H-1-perfluorodecanol (15.0 g, 32.3 mmol), 2-chloropyridine (10.3 g, 77.1 mmol) in dry dichloromethane was added trifluoromethanesulfonic anhydride (10.7 g, 38.0 mmol) at 0 C and the mixture was stirred at 45 C for 24 h. Diethyl ether (100 ml) was added and the mixture was stirred for 0.5 h at room temperature. After the filtration of the crude product, the recrystallization from ethyl acetate gave 3a (19.0 g, 84%) as a white powder. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With toluene-4-sulfonic acid; In toluene; at 111℃; for 96h; | Maleic anhydride (0.63 g, 6.5 mmol), lH,lH,2H,2H-perfluoro-l-octanol (4.74 g, 13 mmol), /?-toluenesulfonic acid monohydrate (p-TsOH) (0.19 g, 1.0 mmol) and toluene (5OmL) were added to a flask and heated to reflux for 96 hours at 111C. The solution was separated and extracted with two washings of 5% sodium bicarbonate (5OmL each). The combined organic extracts were dried over anhydrous magnesium sulfate, and concentrated to remove the toluene at 140.30 mmHg (18.7 kPa) and 67C). The structure of the resulting liquid product di(lH,lH,2H,2H-perfluorooctyl) maleate (4.88 g, 93.4% yield, >80% purity) was confirmed by 1H NMR and LC/MS. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide; In water; at 90℃; for 10h;Conversion of starting material; | Example 16 is repeated, but using the hydrofluoro alcohol CF3CF2CF2CF2CH2CH2OH from Aldrich.The NMR spectrum indicates approximately 10 mol% degradation of the hydrofluoro alcohol. The main degradation product is :CF3CF2CF2CF=CHCH2OH. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | Example 12-1 Synthesis of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate The same procedure as Example 11 was repeated aside from using 3,3,4,4,5,5,6,6,6-nonafluorohexanol instead of 2,2,3,3,4,4,5,5-octafluoro-1-pentanol in Example 11-1, obtaining the target compound, 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate (yield 87%). | |
87% | Example 12-1 Synthesis of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate The same procedure as Example 11 was repeated aside from using 3,3,4,4,5,5,6,6,6-nonafluorohexanol instead of 2,2,3,3,4,4,5,5-octafluoro-1-pentanol in Example 11-1, obtaining the target compound, 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate (yield 87%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | To a solution of the perfluoroalkyl alcohol (10 mmol) in 10 mLof dry THF, was added sodium hydride (60% 1.4 equiv. dissolved in 2 mL of dry THF in oil) at 0 C under nitrogen atmosphere. The mixture was stirred for 30 min. Then 1.35 g (10 mmol) of henylisothiocyanate was added. The reaction mixture was allowed to warm to room temperature and stirred for 3 h. The mixture was quenched with saturated aqueous ammonium chloride. The aqueous layer was washed with diethyl ether and the combined organic layers were dried over Na2SO4. The solvent was removed by vacuum evaporation and the crude products were purified with column chromatography on silica gel (70-230 meshes) using petroleum ether/diethyl ether (8:2) as eluent or recrystallized in cyclohexane to give the corresponding O-perfluoroalkyl thiocarbamate. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | To a solution of the perfluoroalkyl alcohol (10 mmol) in 10 mLof dry THF, was added sodium hydride (60% 1.4 equiv. dissolved in 2 mL of dry THF in oil) at 0 C under nitrogen atmosphere. The mixture was stirred for 30 min. Then 1.35 g (10 mmol) of henylisothiocyanate was added. The reaction mixture was allowed to warm to room temperature and stirred for 3 h. The mixture was quenched with saturated aqueous ammonium chloride. The aqueous layer was washed with diethyl ether and the combined organic layers were dried over Na2SO4. The solvent was removed by vacuum evaporation and the crude products were purified with column chromatography on silica gel (70-230 meshes) using petroleum ether/diethyl ether (8:2) as eluent or recrystallized in cyclohexane to give the corresponding O-perfluoroalkyl thiocarbamate. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | To a solution of the perfluoroalkyl alcohol (10 mmol) in 10 mLof dry THF, was added sodium hydride (60% 1.4 equiv. dissolved in 2 mL of dry THF in oil) at 0 C under nitrogen atmosphere. The mixture was stirred for 30 min. Then 1.35 g (10 mmol) of henylisothiocyanate was added. The reaction mixture was allowed to warm to room temperature and stirred for 3 h. The mixture was quenched with saturated aqueous ammonium chloride. The aqueous layer was washed with diethyl ether and the combined organic layers were dried over Na2SO4. The solvent was removed by vacuum evaporation and the crude products were purified with column chromatography on silica gel (70-230 meshes) using petroleum ether/diethyl ether (8:2) as eluent or recrystallized in cyclohexane to give the corresponding O-perfluoroalkyl thiocarbamate. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | Perfluorobutylethyl alcohol (2 mmol) was dissolved in DMF (10 mL) in a dry flask and NaOH pellets (0.32 g, 8 mmol) were added. The flask was cooled in ice bath to -15 C and the contents stirred for 10 min. then propargyl bromide (2.2 mmol) was added dropwise. The reaction mixture was allowed to stir for 24 h, gradually warming to r.t.. The reaction mixture was partitioned between Et2O (30 mL) and water (50 mL), the layers separated, the aqueous layer extracted with more Et2O (3 x 30 mL). The combined extracts were washed with 10 %aq. HCl (3 x 25 mL), H2O (3 x 30 mL), dried over Na2SO4, and evaporated to dryness under reduced pressure. The residue was flash chromatographed (silica gel, Et2O/light petroleum1:20) followed by Kulgelrohr distillation to give perfluorobutylethyl propargyl ether 18 as acolourless liquid (0.43 g, 71%), bp 88-91 C (oven / 0.13 mmHg). IR (film): 3315, 2896,2122, 1445, 1357, 1234, 1134, 1109, 1012, 915, 879, 852, 716 cm-1. 1H NMR (300 MHz,CDCl3) delta: 4.18 (d, J 2.4 Hz, 2H, H1), 3.82 (t, J 6.9 Hz, 2H, H2'), 2.45 (t, J 2.4 Hz, 1H, H3),2.43 (m, 2H, H2'). 13C NMR (75 MHz, CDCl3) delta: 78.8 (C2), 74.9 (C3), 61.6 (C1'), 58.3 (C1),31.4 (C2'). HRMS-ESI [(M + Na)+] calcd for C9H7F9ONa m/z 325.0245 found m/z 325.0238. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine; In tetrahydrofuran; at 23℃; for 3h; | Into a reactor, 24 parts of the compound represented by the formula (I-1-b), 120 parts of tetrahydrofuran, 7.90 parts of pyridine and 11.28 parts of the compound represented by the formula (I-12-a) were charged and stirred at 23 degree C. for 3 hours. Then, 240 parts of n-heptane was added to the resulting solution, and then 73 parts of 5% hydrochloric acid was added, and the mixture was stirred at 23 degree C. for 30 minutes. Then, the mixture was left still to separate an organic layer. To the obtained organic layer, 120 parts of ion exchanged water was added, and the obtained mixture was stirred at 23 degree C. for 30 minutes, followed by separating an organic layer to wash with water. The washing step was conducted six times. The washed organic layer was concentrated to obtain 29.47 parts of the compound represented by formula (I-12-c). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3 g | With pyridine; In 1,4-dioxane; dichloromethane; at 0 - 20℃; for 12h;Inert atmosphere; | A round bottom flask, equipped with a stopcock, was purged with nitrogen, then charged with anhydrous dichloromethane (20 milliliters (mE)), 1 ,4-dioxane (20 mE), pyridine (2.0 grams (g), 24.6 millimoles (mmol)) and 1H, 1H,2H, 2H-perfluorohexanol (5.0 g, 18.9 mmol). The solution was cooled to 0 C., then trifluoromethanesulfonic anhydride (7.0 g, 24.6 mmol) was added drop-wise by syringe to the vigorously stirring solution. Afier stirring for 2 hours at 0 C., the solution was slowly warmed to room temperatureand then stirred for additional 10 hours. The resulting suspension was filtered to remove the precipitated salts. The solution was then successively washed with 1 Normal (N) HC1, saturated NaHCO3, 10% copper sulfide solution, and brine. The organic phase was dried over anhydrous Na2SO4 and excess solvent was removed under vacuum. The resulting brown oil was distilled under reduced pressure to yield 3.0 g of the product as colorless liquid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | The corresponding fluorine-containing alcohol substrate 1d (0.528 g, 2.0 mmol) was added to the reaction flask, and anhydrous DMF (3 mL) was added.Additional DSC (0.613 g, 1.2 eq.) and pyridine (0.16 mL, 1.0 eq.).The mixture was heated at 40 C for 15 h.It was monitored by TLC until the alcohol was completely reacted. Cool the mixture to room temperature,Boc-t-Bu-lysine (0.604 g, 2.0 mmol) was added.Keep the temperature below 30 C. The reaction mixture was then stirred at room temperature overnight.It was monitored by TLC until the starting material was complete.Water (10 mL) and ethyl acetate (10 mL) were added to the mixture.The organic layer was separated and the aqueous layer was evaporated elutCombine the two organic layers, using 1 mol/L hydrochloric acid in sequence.The mixture was washed with water and brine and dried over anhydrous magnesium sulfate. Concentrate the organic solution,Fluorine-containing amino acid derivative precursor obtained by flash column chromatography3d (1.08g, 1.82mmol),The yield is 91%.Purity is 99%,It is an oily substance |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine; dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In chloroform; at 23℃; for 18h; | 10 parts of a compound represented by (I-1-a), 100 parts of chloroform, 1.21 parts of pyridine, 13.46 parts of a compound represented by formula (I-1-b), 0.62 parts of dimethylaminopyridine And 19.54 parts of a salt represented by the formula (I-1-c) were mixed and stirred at 23 C. for 18 hours. To the obtained mixture, 45 parts of 5% hydrochloric acid was added, and the mixture was stirred at 23 C. for 30 minutes, and separated to obtain an organic layer. To the obtained organic layer, 35 parts of 10% aqueous potassium carbonate solution was added, and the mixture was stirred at 23 C. for 30 minutes, and separated to obtain an organic layer. To the obtained organic layer, 45 parts of ion-exchanged water was added, and the mixture was stirred at 23 C. for 30 minutes, and separated to obtain an organic layer. This washing operation was performed seven times. The obtained organic layer was concentrated to obtain 20.69 parts of a compound represented by the formula (I-1-d). |
Tags: 2043-47-2 synthesis path| 2043-47-2 SDS| 2043-47-2 COA| 2043-47-2 purity| 2043-47-2 application| 2043-47-2 NMR| 2043-47-2 COA| 2043-47-2 structure
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