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CAS No. : | 171058-17-6 | MDL No. : | MFCD03093289 |
Formula : | C10H19ClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NKRASMXHSQKLHA-UHFFFAOYSA-M |
M.W : | 202.72 | Pubchem ID : | 2734163 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.7 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 59.17 |
TPSA : | 8.81 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.26 cm/s |
Log Po/w (iLOGP) : | -3.06 |
Log Po/w (XLOGP3) : | 3.21 |
Log Po/w (WLOGP) : | -1.1 |
Log Po/w (MLOGP) : | 1.92 |
Log Po/w (SILICOS-IT) : | 1.6 |
Consensus Log Po/w : | 0.51 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.07 |
Solubility : | 0.171 mg/ml ; 0.000844 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.07 |
Solubility : | 0.174 mg/ml ; 0.000857 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.38 |
Solubility : | 0.847 mg/ml ; 0.00418 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.77 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P332+P313-P337+P313-P362+P364 | UN#: | N/A |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
99% | With silver fluoride; In water; at 25℃; for 0.5h; | Into an Erlenmeyer flask, 5 g of 1-methyl-3-(n-hexyl)imidazolium chloride and 50 g of water were charged and dissolved. After 3.1 g of silver(I) fluoride and 50 g of water were charged into another Erlenmeyer flask and dissolved, two aqueous solutions were mixed at 25C and the stirring was continued for 30 minutes at the same temperature. The crystalline precipitated after the reaction was filtered and washed with water. The filtrate and wash liquid obtained were joined and concentrated to obtain 5.4 g of the colorless oil. The obtained oil was identified as 1-methyl-3-(n-hexyl)imidazolium fluoride dihydrate from the result of the elementary analysis. Yield: 99%. Elementary analytical value: C: 54.4, H: 11.0, N: 12.7, F: 8.3 Calculated value: C: 54.0, H: 10.4, N: 12.6, F: 8.5 1H-NMR (delta ppm, DMSO-d6, TMS standard): 0.90 (m, 3H), 1.29 (m, 6H), 1.78 (m, 2H), 3.89 (s, 3H), 4.18 (q, 2H), 7.82 (d, 2H), 10 (bs, 1H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Specific examples of these compounds include the following: 1-methyl-3-ethyl imidazolium chloride, 1-methyl-3-butyl imidazolium chloride, 1-methyl-3-butyl imidazolium bromide, 1-methyl-3-propyl imidazolium chloride, 1-methyl-3-hexyl imidazolium chloride, 1-methyl-3-octyl imidazolium chloride, 1-methyl-3-decyl imidazolium chloride, 1-methyl-3-dodecyl imidazolium chloride, 1-methyl-3-hexadecyl imidazolium chloride, ... | ||
Specific examples of these compounds include the following: ... 1-methyl-3-decyl imidazolium chloride, 1-methyl-3-dodecyl imidazolium chloride, 1-methyl-3-hexadecyl imidazolium chloride, 1-methyl-3-octadecyl imidazolium chloride, 1-methyl-3-hexyl-imidazolium chloride, 1-methyl-3-octyl-imidazolium chloride, 1-methyl-3-decyl-imidazolium chloride, 1-methyl-3-dodecyl-imidazolium chloride, ... | ||
A process according to claim 1 wherein hydrocarbyl substituted imidazolium or pyridinium halide is selected from the group consisting of: ... 1-methyl-3-decyl imidazolium chloride, 1-methyl-3-dodecyl imidazolium chloride, 1-methyl-3-hexadecyl imidazolium chloride, 1-methyl-3-octadecyl imidazolium chloride, 1-methyl-3-hexyl-imidazolium chloride, 1-methyl-3-octyl-imidazolium chloride, 1-methyl-3-decyl-imidazolium chloride, 1-methyl-3-dodecyl-imidazolium chloride, ... |
A process according to claim 1 wherein hydrocarbyl substituted imidazolium or pyridinium halide is selected from the group consisting of: ... 1-ethyl-3-butyl imidazolium chloride, 1-methyl-3-butyl imidazolium chloride, 1-methyl-3-butyl imidazolium bromide, 1-methyl-3-propyl imidazolium chloride, 1-methyl-3-hexyl imidazolium chloride, 1-methyl-3-octyl imidazolium chloride, 1-methyl-3-decyl imidazolium chloride, 1-methyl-3-dodecyl imidazolium chloride, ... | ||
, wherein said salt is selected from the group consisting of: 1-ethyl-3-methylimidazolium chloride, 1-ethyl-3-methylimidazolium bromide, 1-butyl-3-methylimidazolium chloride, 1-hexyl-3-methylimidazolium chloride, 1-methyl-3-octylimidazolium chloride, 1-decyl-3-methylimidazolium chloride, 1-decyl-3-methylimidazolium bromide, 1-dodecyl-3-methylimidazolium chloride, 1-methyl-3-tetradecylimidazolium chloride, ... |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetone; | (I) Synthesis of 1-hexyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate; 1-Hexyl-3-methylimidazolium chloride (10 g, 0.0493 moles) was mixed with reagent-grade acetone (100 ml) in a large round-bottomed flask and stirred vigorously under a nitrogen blanket. Potassium 1,1,2,2-tetrafluoroethane sulfonate (TFES-K, 10 g, 0.0455 moles) was added to reagent grade acetone (100 ml) in a separate round-bottomed flask, and this solution was carefully added to the 1-hexyl-3-methylimidazolium chloride/acetone mixture. The mixture was left to stir overnight. The reaction mixture was then filtered using a large frit glass funnel to remove the white KCl precipitate formed, and the filtrate was placed on a rotary evaporator for 4 hours to remove the acetone. Appearance: pale yellow, viscous liquid at room temperature. 1H NMR (DMSO-d6): delta 0.9 (t, 3H); 1.3 (m, 6H); 1.8 (m, 2H); 3.9 (s, 3H); 4.2 (t, 2H); 6.4 (tt, 1H); 7.7(s, 1H); 7.8 (s, 1H); 9.1 (s, 1H). % Water by Karl-Fischer titration: 0.03% TGA (air): 10% wt. loss (at) 365 degrees C., 50% wt. loss (at) 410 degrees C. TGA (N2): 10% wt. loss (at) 370 degrees C., 50% wt. loss (at) 415 degrees C. | |
In acetone; | Example 5 Synthesis of 1-hexyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate (Cation, imidazolium; Anion, Formula 1) 1-Hexyl-3-methylimidazolium chloride (10 g, 0.0493 moles) was mixed with reagent-grade acetone (100 ml) in a large round-bottomed flask and stirred vigorously under a nitrogen blanket. Potassium 1,1,2,2-tetrafluoroethane sulfonate (TFES-K, 10 g, 0.0455 moles) was added to reagent grade acetone (100 ml) in a separate round-bottomed flask, and this solution was carefully added to the 1-hexyl-3-methylimidazolium chloride/acetone mixture. The mixture was left to stir overnight. The reaction mixture was then filtered using a large frit glass funnel to remove the white KCl precipitate formed, and the filtrate was placed on a rotary evaporator for 4 hours to remove the acetone. Appearance: pale yellow, viscous liquid at room temperature. 1H NMR (DMSO-d6): delta 0.9 (t, 3H); 1.3 (m, 6H); 1.8 (m, 2H); 3.9 (s, 3H); 4.2 (t, 2H); 6.4 (tt, 1H); 7.7(s, 1H); 7.8 (s, 1H); 9.1 (s, 1H). % Water by Karl-Fischer titration: 0.03% TGA (air): 10% wt. loss (at) 365 C., 50% wt. loss (at) 410 C. TGA (N2): 10% wt. loss (at) 370 C., 50% wt. loss (at) 415 C. The reaction scheme is shown below: | |
In acetone; | l-Hexyl-3-methylimidazolium chloride (1O g, 0.0493 moles) was mixed with reagent-grade acetone (100 ml) in a large round-bottomed flask and stirred vigorously under a nitrogen blanket. Potassium 1,1,2,2-tetrafluoroethane sulfonate (TFES-K, 10 g, 0.0455 moles) was added to reagent grade acetone (100 ml) in a separate round-bottomed flask, and this solution was carefully added to the l-hexyl-3-methylimidazolium chloride/acetone mixture. The mixture was left to stir overnight. The reaction mixture was then filtered using a large frit glass funnel to remove the white KCl precipitate formed, and the filtrate was placed on a rotary evaporator for 4 hours to remove the acetone.The reaction scheme is shown below: |
In acetone; | (K) Synthesis of 1-hexyl-3-methylimidazolium1,1,2,2-tetrafluoroethanesulfonate 1-Hexyl-3-methylimidazolium chloride (10 g, 0.0493 moles) was mixed with reagent-grade acetone (100 mL) in a large round-bottomed flask and stirred vigorously under a nitrogen blanket. Potassium 1,1,2,2-tetrafluoroethane sulfonate (TFES-K, 10 g, 0.0455 moles) was added to reagent grade acetone (100 mL) in a separate round-bottomed flask, and this solution was carefully added to the 1-hexyl-3-methylimidazolium chloride/acetone mixture. The mixture was left to stir overnight. The reaction mixture was then filtered using a large frit glass funnel to remove the white KCl precipitate formed, and the filtrate was placed on a rotary evaporator for 4 hours to remove the acetone. Appearance: pale yellow, viscous liquid at room temperature. 1H NMR (DMSO-d6): delta 0.9 (t, 3H); 1.3 (m, 6H); 1.8 (m, 2H); 3.9 (s, 3H); 4.2 (t, 2H); 6.4 (tt, 1H); 7.7(s, 1H); 7.8 (s, 1H); 9.1 (s, 1H). % Water by Karl-Fischer titration: 0.03% TGA (air): 10% wt. loss a 365 C., 50% wt. loss a 410 C. TGA (N2): 10% wt. loss a 370 C., 50% wt. loss a 415 C. The reaction scheme is shown below: | |
In acetone; | l-Hexyl-3-methylimidazolium chloride (10 g, 0.0493 moles) was mixed with reagent-grade acetone (100 ml) in <n="40"/>a large round-bottomed flask and stirred vigorously under a nitrogen blanket. Potassium 1,1,2,2- tetrafluoroethane sulfonate (TFES-K, 10 g, 0.0455 moles) was added to reagent grade acetone (100 ml) in a separate round-bottomed flask, and this solution was carefully added to the l-hexyl-3-methylimidazolium chloride/acetone mixture. The mixture was left to stir overnight. The reaction mixture was then filtered using a large frit glass funnel to remove the white KCl precipitate formed, and the filtrate was placed on a rotary evaporator for 4 hours to remove the acetone.Appearance: pale yellow, viscous liquid at room temperature . 1H NMR (DMSO-d6) : delta 0.9 (t, 3H); 1.3 (m, 6H); 1.8 (m, 2H); 3.9 (s, 3H); 4.2(t, 2H); 6.4 (tt, IH); 7.7 (s, IH); 7.8 (s, IH); 9.1 (s, IH) .% Water by Karl-Fischer titration: 0.03%TGA (air) : 10% wt . loss (at) 365 degrees C, 50% wt . loss (at)410 degrees C.TGA (N2) : 10% wt . loss (at) 370 degrees C, 50% wt . loss (at)415 degrees C. | |
In acetone; | l-Hexyl-3-methylimidazolium chloride (10 g, 0.0493 moles) was mixed with reagent-grade acetone (100 ml) in a large round-bottomed flask and stirred vigorously under a nitrogen blanket. Potassium 1, 1, 2, 2-tetrafluoroethane sulfonate (TFES-K, 10 g, 0.0455 moles) was added to reagent grade acetone (100 ml) in a separate round-bottomed flask, and this solution was carefully added to the l-hexyl-3- methylimidazolium chloride/acetone mixture. The mixture was left to stir overnight. The reaction mixture was then filtered using a large frit glass funnel to remove the white KCl precipitate formed, and the filtrate was placed on a rotary evaporator for 4 hours to remove the acetone. <n="39"/>Appearance: pale yellow, viscous liquid at room temperature .1H NMR (DMSO-Gl6) : delta 0.9 (t, 3H); 1.3 (m, 6H); 1.8 (m, 2H); 3.9 (s, 3H); 4.2(t, 2H); 6.4 (tt, IH); 7.7(s, IH); 7.8 (s, IH); 9.1 (s, IH) .% Water by Karl-Fischer titration: 0.03%TGA (air) : 10% wt . loss (at) 365 degrees C, 50% wt . loss (at) 410 degrees C.TGA (N2) : 10% wt . loss (at) 370 degrees C, 50% wt . loss (at) 415 degrees C. | |
In acetone; | (I) Synthesis of 1-hexyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate; 1-Hexyl-3-methylimidazolium chloride (10 g, 0.0493 moles) was mixed with reagent-grade acetone (100 ml) in a large round-bottomed flask and stirred vigorously under a nitrogen blanket. Potassium 1,1,2,2-tetrafluoroethane sulfonate (TFES-K, 10 g, 0.0455 moles) was added to reagent grade acetone (100 ml) in a separate round-bottomed flask, and this solution was carefully added to the 1-hexyl-3-methylimidazolium chloride/acetone mixture. The mixture was left to stir overnight. The reaction mixture was then filtered using a large frit glass funnel to remove the white KCl precipitate formed, and the filtrate was placed on a rotary evaporator for 4 hours to remove the acetone. Appearance: pale yellow, viscous liquid at room temperature. 1H NMR (DMSO-d6): delta 0.9 (t, 3H); 1.3 (m, 6H); 1.8 (m, 2H); 3.9 (s, 3H); 4.2 (t, 2H); 6.4 (tt, 1H); 7.7(s, 1H); 7.8 (s, 1H); 9.1 (s, 1H). % Water by Karl-Fischer titration: 0.03% TGA (air): 10% wt. loss (at) 365 degrees C., 50% wt. loss (at) 410 degrees C. TGA (N2): 10% wt. loss (at) 370 degrees C., 50% wt. loss (at) 415 degrees C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Heating / reflux; | 2.3.5 1-Hexyl-3-methylimidazolium chloroindate(lll) [C6mim][lnCI4]; lndium(lll)chloride (3.150 g, 14 mmol) was added to a round bottom flask containing 1-hexyl-3-methylimidazolium chloride (2.900 g, 14 mmol). The mixture was heated with an oil bath until a homogeneous liquid was formed. The formed [C6ITHm][InCI4] was dried under high vacuum. 1H-NMR (300 MHz, CDCI3, ppm): delta 0.89 (3H, t, J 7.0 Hz, CH3), 1.33 (6H, m, CH2), 1 ,91 (2H, m, J 7.5 Hz, NCH2CH2), 4,01 (3H, s, NCH3), 4.22 (2H, t, J 7.5 Hz, NCH2), 7,33 (1 H, d, J 1.8 Hz, C(5)H), 7,35 (1 H, d, J 1.8 Hz, C(4)H), 8,62 (1 H, s, C(2)H. 13C-NMR (300 MHz, CDCI3, ppm): delta 13.97 (CH3), 22.32 (CH2), 25.84 (CH2), 29.98 (CH2), 30.95 (CH2), 37.09 (NCH3), 50.60 (NCH2), 122.64 (C(5)H), 124.02 (C(4)H), 134.97 (C(2)H). Elemental analysis: Calculated: C: 28.72 H: 4.57 N: 6.93 Cl: 32.69 In: 28.34 Found: C: 28.33 H: 4.52 N: 6.61 Cl: 33.45 In: 27.09. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91.7 - 100% | at 120 - 155℃; under 750.075 - 1125.11 Torr; for 19 - 72h;Product distribution / selectivity; | Example 1 1-Hexyl-3-methylimidazolium methanesulfonate A mixture of 10.84 g (53.5 mmol) of 1-hexyl-3-methylimidazolium chloride and 11.21 g (101.8 mmol) of dimethyl sulfite is stirred at 120 C. (temperature of the oil bath) for 72 hours under an inert-gas atmosphere (nitrogen) in a sealed reaction vessel with pressure valve for 1-1.5 bar above atmospheric pressure. The end of the reaction is determined by NMR measurement. The product is pumped off over the course of 5 hours in vacuo at 13.3 Pa and 120 C. (temperature of the oil bath), giving 14.0 g of liquid 1-hexyl-3-methylimidazolium methanesulfonate. The yield is virtually quantitative. The product is investigated by means of NMR spectroscopy. 1H NMR (reference: TMS; solvent: CD3CN), ppm: 0.86 m (CH3); 1.28 m (3CH2); 1.81 m (CH2); 2.44 s (CH3); 3.84 s (CH3); 4.13 t (CH2); 7.39 d,d (CH); 7.42 d,d (CH); 8.81 br. s. (CH); 3JH,H=7.1 Hz; JH,H=1.5 Hz. Example 2; 1-Hexyl-3-methylimidazolium methanesulfonate; A mixture of 8.43 g (41.6 mmol) of 1-hexyl-3-methylimidazolium chloride and 4.58 g (41.6 mmol) of dimethyl sulfite is stirred at 155 C. (temperature of the oil bath) for 19 hours under an inert-gas atmosphere (nitrogen) in a 50 ml round-bottomed flask with reflux condenser. The end of the reaction was determined by NMR measurement. The product is pumped off over the course of 2 hours in vacuo at 13.3 Pa and 100 C. (temperature of the oil bath), giving 10.0 g of liquid 1-hexyl-3-methylimidazolium methanesulfonate. The yield is 91.7%. The product is investigated by means of NMR spectroscopy.1H NMR (reference: TMS; solvent: CD3CN), ppm: 0.84 m (CH3); 1.26 m (3CH2); 1.80 m (CH2); 2.45 s (CH3); 3.86 s (CH3); 4.17 t (CH2); 7.48 m (CH); 7.50 m (CH); 9.30 br. s. (CH); 3JH,H=7.1 Hz. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | at 120℃; under 750.075 - 1125.11 Torr; for 44h; | Example 3 1-Hexyl-3-methylimidazolium ethanesulfonate A mixture of 11.84 g (58.4 mmol) of 1-hexyl-3-methylimidazolium chloride and 12.11 g (87.6 mmol) of diethyl sulfite is stirred at 120 C. (temperature of the oil bath) for 44 hours under an inert-gas atmosphere (nitrogen) in a sealed reaction vessel with pressure valve for 1-1.5 bar above atmospheric pressure. The end of the reaction is determined by NMR measurement. The product is pumped off over the course of 3 hours in vacuo at 13.3 Pa and 120 C. (temperature of the oil bath), giving 16.1 g of liquid 1-hexyl-3-methylimidazolium ethanesulfonate. The yield is virtually quantitative. The product is investigated by means of NMR spectroscopy. 1H NMR (reference: TMS; solvent: CD3CN), ppm: 0.87 m (CH3); 1.17 t (CH3); 1.29 m (3CH2); 1.82 m (CH2); 2.59 q (CH2); 3.87 s (CH3); 4.17 t (CH2); 7.44 m (CH); 7.47 m (CH); 9.11 br. s. (CH); 3JH,H=7.1 Hz; 3JH,H=7.4 Hz. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetone; | l-Hexyl-3-methylimidazolium chloride (10 g, 0.0493 moles) was mixed with reagent-grade acetone (100 ml) in a large round-bottomed flask and stirred vigorously under a nitrogen blanket. Potassium 1, 1, 2, 2-tetrafluoroethane sulfonate (TFES-K, 10 g, 0.0455 moles) was added to reagent <n="39"/>grade acetone (100 ml) in a separate round-bottomed flask, and this solution was carefully added to the l-hexyl-3- methylimidazolium chloride/acetone mixture. The mixture was left to stir overnight. The reaction mixture was then filtered using a large frit glass funnel to remove the white KCl precipitate formed, and the filtrate was placed on a rotary evaporator for 4 hours to remove the acetone.Appearance: pale yellow, viscous liquid at room temperature.1H NMR (DMSO-d6) : delta 0.9 (t, 3H); 1.3 (m, 6H); 1.8 (m, 2H); 3.9 (s, 3H); 4.2(t, 2H); 6.4 (tt, IH); 7.7(s, IH); 7.8 (s, IH); 9.1 (s, IH) .% Water by Karl-Fischer titration: 0.03%TGA (air) : 10% wt . loss (at) 365 degrees C, 50% wt . loss (at) 410 degrees C. TGA (N2) : 10% wt . loss (at) 370 degrees C, 50% wt . loss (at) 415 degrees C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water; for 2h; | 1-hexyl-3-methylimidazolium.BFST was obtained by treating 10 mmol of 1-hexyl-3-methylimidazolium chloride with 10 mmol of HBFST in 50 ml of water. After two hours with stirring, the medium was separated by settling out, 50 ml of water were added and the medium was then extracted with twice 20 ml of dichloro-methane. After evaporation and drying, the 1-hexyl-3-methylimidazolium-BFST salt was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With aluminum (III) chloride; for 1h;Inert atmosphere; | The chloroaluminate ionic liquids were prepared by mixing appropriate amounts of 1-methyl-3-hexylimidazolium chloride (2 mmol) and aluminium chloride (1.0-4.0 mmol). Both substrates were weighed in a two-necked 10 ml round bottom flask in a glove bag under a nitrogen atmosphere. Next, the flask was equipped with a balloon filled with nitrogen, closed with a septum and then stirred for 1 h. The obtained mixtures were clear, light to dark yellow liquids and were immediately used for further reactions. 1-Hexyl-3-methylimidazolium chloroaluminate(III) (chiAlCl3 = 0.67): 1H-NMR (300 MHz, CD3OD, TMS): delta = 9.05 (s, 1H); 7.58-7.67 (m, 2H); 4.19 (t, 2H, J = 7.4 Hz); 3.96 (s, 3H); 1.81-1.97 (m, 2H); 1.25-1.36 (m, 6H); 0.96 (t, 3H, J = 7.3 Hz); 13C NMR (125 MHz, CD3OD) delta 137.83, 124.91, 123.63, 50.52, 36.54, 30.93, 29.89, 25.72, 22.24, 13.76. MS: Peaks found in positive ESI (+) mode Mass Spectra: 167 ([hmim]+); 369 ([hmim]2Cl+); and negative ESI (-) mode Mass Spectra:169 ([AlCl4]); 237 ([hmim]Cl2-); 466 ([hmim]Al2Cl7). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 25℃;Inert atmosphere; | General procedure: lIn the present study, the preparation of MAILs (shown inScheme 2), such as C4mim/FeCl4, was synthesized according to the following methods (Bourissou, Guerret, Gabbai, & Bertrand,2000). Firstly, N-butylpyridiumchloride intermediates were pre-pared by reacting of 0.2 mol N-methylpyrrolidine with 0.24 mol n-chlorobutane at 80C for 48 h with magnetic stirring. The reaction intermediate products were purified and recrystallized from acetonitrile repeatedly, subsequently washed with ethyl acetate for four times and dried in a vacuum oven at 60 C for 24 h. Secondly, the intermediates Cnmim Cl were mixed with equimolar of FeCl3·6H2O under N2 atmosphere with magnetic stirring at room temperature (~25C). The final products were washed with ether and deionized water repeatedly, purified by reduced pressure distillation and dried in a vacuum oven at 60 C for 24 h successively. The MAILs, Cnmim/FeCl4, were obtained for further experiments. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 20℃; | General procedure: All the [FeCl4]-based ILs were synthesized according tothe procedures described in the literatures [27,28]. TheseILs are readily obtained by mixing equal molar iron trihalidewith corresponding cationic chloride ILs [29]. The mixtureswere stirred at room temperature, and a two-phasemixture consisting of a brown liquid and a water layer wasformed after a few minutes. The crude product was obtainedafter removal of the top water layer, and was then washedwith an excess of deionized water to remove un-reactedFeCl3 from the final product. Thus obtained magnetic ILswere dried under vacuum at 70 C for 48 h. | |
at 20℃; for 12h;Inert atmosphere; | General procedure: [Bmim][FeCl4] was prepared via two steps [2]. Firstly, the intermediate 1-butyl-3-methylimidazoliumchloride ([Bmim]Cl) was synthesized by reacting 1-methylimidazole (0.20 mol) with 1-chlorobutane (0.24 mol) at 343.15 K for 48 h. The product was then washed with acetone for three times and dried in vacuum. Subsequently, the purified [Bmim]Cl was mixed with equimolar of FeCl3 under N2 atmosphere and stirred at room temperature for 12 h, leading to a dark brown liquid product. [Hmim][FeCl4] and [Omim][FeCl4] were prepared similarly, but 1-chlorobutane was replaced by 1-chlorohexane and 1-chlorooctane, respectively. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water; | General procedure: For the Emim3[PMo12O40] (from this point forward Emim-Mo)synthesis [30], appropriate quantities of prepared H3PMo12O40(0.9 g) and 1-ethyl-3-methylimidazolium methanesulfonate (Alfa Aesar) were dissolved in distilled water (20 mL) separately. When mixed, a precipitate was formed, then filtered and dried at room temperature. Another two hybrids were analogously prepared by using 1-butyl-3-methylimidazolium methanesulfonate (Sigma Aldrich) to produce the Bmim3[PMo12O40] (Bmim-Mo) and 1-hexyl-3-methylimidazolium chloride (Alfa Aesar) for Hexmim3[PMo12O40] (Hexmim-Mo). All the hybrids were used asprepared and their structures are presented in Fig. 1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
All the reagents for synthesis and analysis were commerciallyavailable and used without further purification.BiOCl hierarchical microspheres were synthesized via anionic liquid-assisted solvothermal process. In a typical syntheticprocedure, 0.485 g of Bi(NO33· 5H2O was addedin 40 mL of ethylene glycol (EG) to form a clear solutionunder magnetic stirring at room temperature. Then, 0.303 gof 1-hexyl-3-methylimidazolium chloride ([C6Mim] Cl)with another 40 mL of ethylene glycol (EG) was addedinto the above solution. After another 20 min of vigorousstirring, the precursor solution was transferred intoa 100 mL Teflon-lined stainless autoclave and heated at160 C for 6 h under autogenous pressure. The autoclave was cooled to room temperature naturally. Finally, theresulting precipitate was collected by centrifugation andwashed thoroughly with deionized water and ethanol, andthen dried at 60 C for 12 h. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 20℃; for 6h; | Raw material A: 1-hexyl-3-methylimonium chloride salt,200 mol;Ingredients B: ferric chloride hexahydrate,200 mol;Mixing reaction:Stepwise mixing, room temperature reaction 6 h,(P01) was circulated at a flow rate of 0. 8 m3 / h.Solid-liquid separation: filtration of unreacted solid to obtain a double liquid phase;Liquid separation: Dehydration phase 1 - hexyl - 3 - methylimidazolium chloride salt ([C6MIm] FeC14);Product purification: the use of thin film evaporator (T01) vacuum distillation to remove residual oil in the oil phase;Production effect: 1-hexyl-3-methylimidazole ferric chloride ([C6MIm] FeC14) purity of 99.7%. |
Tags: 171058-17-6 synthesis path| 171058-17-6 SDS| 171058-17-6 COA| 171058-17-6 purity| 171058-17-6 application| 171058-17-6 NMR| 171058-17-6 COA| 171058-17-6 structure
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 |
Sorry,this product has been discontinued.
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