Pyrrolidinium, 1,1-dimethyl-, tetrafluoroborate CAS#: 69444-51-5; 凯望编码 (ChemWhat Code): 1491445
Identification
| 英文名 | Pyrrolidinium, 1,1-dimethyl-, tetrafluoroborate |
| IUPAC Name | 1,1-dimethylpyrrolidin-1-ium;tetrafluoroborate |
| 分子结构 |  |
| CAS编号 | 69444-51-5 |
| 别名 | 69444-51-5 1,1-Dimethylpyrrolidinium tetrafluoroborate 834-341-9 1,1-Dimethylpyrrolidin-1-ium tetrafluoroborate SCHEMBL1448477 n,n-dimethylpyrrolidinium tetrafluoroborate |
| 分子式 | C6H14BF4N |
| 分子量 | 186.99 |
| InChI | InChI=1S/C6H14N.BF4/c1-7(2)5-3-4-6-7;2-1(3,4)5/h3-6H2,1-2H3;/q+1;-1 |
| InChI Key | QVXREJQVKRNKMK-UHFFFAOYSA-N |
| SMILES | [B-](F)(F)(F)F.C[N+]1(CCCC1)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| KR102774514 | METHOD FOR PREPARING HIGH PURITY QUATERNARY AMMONIUM SALT | 2025 |
| KR2015/79403 | One-pot water-free ionic liquids synthesis using trialkyl orthoesters | 2015 |
Physical Data
| Appearance | Colorless or light yellow transparent liquid |
| Melting Point, °C |
| 340 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 19F | water-d2 | |
| Chemical shifts, Spectrum | 1H | water-d2 | 400 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | |
| Chemical shifts | 1H | water-d2 | 500 |
| Chemical shifts | 19F | water-d2 | |
| Chemical shifts | 1H | water-d2 | |
| Chemical shifts | 13C | water-d2 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With potassium hydroxide In acetonitrile at 55℃; for 13h; Cooling with ice; Experimental Procedure 2 Example 2 Put potassium hydroxide (7.954g) and sodium tetrafluoroborate (19.069g) into a two-necked round bottom flask containing 120ml of anhydrous acetonitrile, add 1,4-dichlorobutane (12.56g) under stirring, and finally Add dimethylamine (5.23g) dropwise to the above solution under ice bath conditions (the dripping time is 0.5h). After the dripping is completed, the reaction solution is stirred for 1h to uniformity, and the heating is turned on and the temperature is raised to 55°C for 12h to react. After completion, the reaction solution was returned to room temperature (20°C). The solvent in the reaction solution was removed from the above reaction solution by a rotary evaporator to obtain a powder-solid mixture. 50ml of absolute ethanol was added to the powder-solid mixture and stirred at 50°C for 1 hour. After cooling to room temperature, the impurity salt was removed by filtration to obtain an ethanol solution of N,N-dimethylpyrrolidinium tetrafluoroborate. The ethanol solution of N,N-dimethylpyrrolidinium tetrafluoroborate Recrystallize at low temperature (-20), then filter to obtain high-purity N,N-dimethylpyrrolidinium tetrafluoroborate, repeat recrystallization three times to obtain pure N,N-dimethyl Pyrrolidinium tetrafluoroborate, ethanol used for recrystallization is recovered for recrystallization of the next batch of materials. The obtained pure N,N-dimethylpyrrolidinium tetrafluoroborate was dried under vacuum at 110 for 12h to obtain dry pure N,N-dimethylpyrrolidinium tetrafluoroborate. Statistics , The yield is 91%. | 91% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H412 (50%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] |
| Precautionary Statement Codes | P264, P264+P265, P270, P273, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 186.988 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Pyrrolidinium, 1,1-dimethyl-, tetrafluoroborate CAS#: 69444-51-5 is primarily used as an ionic liquid or electrolyte component in electrochemical applications such as batteries, capacitors, and electroplating. |
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认证生产商 | |
| Warshel Chemical Ltd | https://www.warshel.com/ |
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| Watson International Limited | 访问Watson官网 |
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