1-Butyl-3-methylimidazolium chloride CAS#: 79917-90-1; 凯望编码 (ChemWhat Code): 70108

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名1-Butyl-3-methylimidazolium chloride
IUPAC Name1-butyl-3-methylimidazol-3-ium;chloride
分子结构1-Butyl-3-methylimidazolium-chloride-CAS-79917-90-1
CAS编号 79917-90-1
MDL NumberMFCD03095425
别名1-Butyl-3-methylimidazolium chloride
79917-90-1
3-Butyl-1-methyl-1H-imidazol-3-ium chloride
BMIMCL
Basionic ST-70
1-n-Butyl-3-Methylimidazolium Chloride
Butylmethylimidazolium chloride
(Bmim)Cl
[bmim]cl
C8H15ClN2
Butylmethylimidazolium chloride [MI]
DTXSID6031461
UNII-41PS77334A
3-Butyl-1-methylimidazolium chloride
MFCD03095425
1-butyl-3-methylimidazol-3-ium;chloride
1H-Imidazolium, 3-butyl-1-methyl-, chloride (1:1)
DTXCID4011461
41PS77334A
C4MIM CHLORIDE
CAS-79917-90-1
1-Butyl-3-methylimidazolium chloride, >=98.0% (HPLC)
Basionic ST70
BMIM Cl
1-butyl-3-methyl-1H-imidazol-3-ium chloride
SCHEMBL36718
SCHEMBL3859328
CHEMBL3183408
1Butyl3methylimidazolium chloride
1Methyl3butylimidazolium chloride
3Butyl1methylimidazolium chloride
1nButyl3methylimidazolium chloride
1Butyl3methyl1Himidazolium chloride
Tox21_201690
Tox21_303611
AC1310
1-butyl-3-methyl imidazolium chloride
1-butyl-3-methylimi-dazolium chloride
1-methyl-3-butyl imidazolium chloride
AKOS015833153
AKOS015901576
CS-W017474
NCGC00257359-01
NCGC00259239-01
AC-30201
AS-17508
SY023278
1-Butyl-3-methylimidazolium chloride, puriss
3-Butyl-1-methyl-1H-imidazol-3-iumchloride
B2194
NS00078603
1-Butyl-3-methylimidazolium chloride (HPLC)
1-Butyl-3-methylimidazolium chloride [BMIM]Cl
1-Butyl-3-methylimidazolium chloride, >=99%
1HImidazolium, 1butyl3methyl, chloride (9Cl)
1HImidazolium, 3butyl1methyl, chloride (1:1)
Q-102658
Q5772857
1-Butyl-3-methylimidazolium chloride, >=99.0% (HPLC)
3-butyl-1-methyl-1H-imidazol-3-ium chloride (Ionic liquid)
分子式C8H15ClN2
分子量174.67
InChIInChI=1S/C8H15N2.ClH/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1
InChI KeyFHDQNOXQSTVAIC-UHFFFAOYSA-M
Isomeric SMILESCCCCN1C=C[N+](=C1)C.[Cl-] 
Patent Information
Patent IDTitlePublication Date
CN118063314Method for preparing dimethyl 1, 4-cyclohexanedicarboxylate through dimethyl terephthalate hydrogenation2024
US2022/48864METHOD FOR PRODUCING AMIDATE COMPOUND, AND AMIDATE COMPOUND2022
CN113024414Method for efficiently synthesizing fluorine-containing compound2021
CN110885314Metal ionic liquid, preparation method thereof, and application of metal ionic liquid in catalyzing cycloaddition reaction of carbon dioxide to prepare cyclic carbonate2020
JP2019/199419METHOD FOR PRODUCING ISOCYANATE2019

Physical Data

AppearanceWhite crystalline powder
Melting Point, °C
70
60
65 – 67
66.84
68 – 69
65 – 67
66 – 68
Density, g·cm-3Measurement Temperature, °C
90
0.0010799824.99
1.0546874.99
1.060264.99
1.0825
1.20726
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Association with compoundlevofloxacin
Association with compoundwater-d2Ahen egg white lysozyme
Association with compoundsodium 2-(4-isobutylphenyl)propionate
Association with compound24.99acetonitrile
Association with compound24.99acetonitrile, methanol
Association with compoundcalf thymus DNA
Association with compoundboehmite

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)
Chemical shifts13Cchloroform-d1
Chemical shifts13Ccdimethylsulfoxide-d6
Chemical shifts, Spectrum1Hchloroform-d1
Chemical shifts1Hchloroform-d1
Spectrum1H
Chemical shifts1Hchloroform-d1
Chemical shifts1Hwater-d2
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Spectrum
Bands, Spectrumpotassium bromide
ATR (attenuated total reflectance), Bands, Spectrum
Bands, Spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Spectrum
Spectrum211
Spectrum
Spectrumwater380
211
Spectrum220
aq. phosphate buffer210

Route of Synthesis (ROS)

Route of Synthesis (ROS) of BASIONIC(TM) ST 70 CAS 79917-90-1
Route of Synthesis (ROS) of BASIONIC(TM) ST 70 CAS 79917-90-1
ConditionsYield
With silver nitrate In water at 60℃; for 1h;

Experimental Procedure
Synthesis and characterization of BMImNO<sub>3</sub>
BMImCl (17.4 g,0.1 mol) was dissolved in distilled water (60 mL), then AgNO3 (16.9 g, 0.1 mol) was added. After stirring at 60 oC for 1 h, this mixture was filtered under reduced pressure, and filtrate was concentrated by rotary evaporation. The light yellow oil was dried at 70 oC in air, obtained in 96% yield (19.3 g).		96%
With sodium nitrate In dichloromethane at 20℃; for 24h;

Experimental Procedure
2 Synthesis of [bmim][NO3], [bmim][SCN] and [bmim][N(CN)2]
General procedure: According to literature procedures [40], NaNO3(1.1 eq), KSCN(1.2 eq) or NaN(CN)2 (1.1 eq) was added to a solution of [Bmim][Cl](1 eq) in dichloromethane and stirred for 24 h at room temperature.The suspension was filtered to remove the produced NaCl andunreacted NaNO3, KSCN and NaN(CN)2 salts. The organic phase was repeatedlywashed with small volume of water until no precipitation ofAgCl occurred in the aqueous phase on addition of AgNO3 solution.Then solvent was removed in vacuo and the synthesized IL was stirredwith activated charcoal for 6 h, removing the solvent gives[bmim][NO3], [bmim][SCN] and [bmim][N(CN)2] with 82%, 74% and85% yields, respectively.		82%
With silver nitrate In water at 20℃; for 1h;

Experimental Procedure
The 1-butyl-3-methyl-imidazolium nitrate is synthesised by addition of an aqueous solution of silver nitrate (0.25 Mol in 100 ml water) to a stirring aqueous solution of 1-butyl-3-methyl-imidazolium chloride (commercially available from Solvent Innovation GmbH, AlarichstraRe 14-16,50679 Koln, Germany) (0.25 Mol in 100 ml water) at room temperature and allowed to react for one hour. The silver chloride formed is removed by filtration over a glass filter (porosity: P4). The water is removed from the 1-butyl-3-methyl-imidazolium nitrate solution by evaporation. The 1-butyl-3-methyl- imidazolium nitrate product is then dried in vacuo for three hours at 70 °C.		99%
With silver nitrate In water

Safety and Hazards

Pictogram(s)skull
SignalDanger
GHS Hazard StatementsH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement CodesP264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

Druglikeness
Lipinski rules component
分子量174.673
logP3.086
HBA1
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)38.81
Rotatable Bond (RotB)3
Matching Veber Rules2
Use Pattern
BASIONIC(TM) ST 70 is an innovative approach to enhancing low-quality cellulose through a dual mechanism that operates at both the nanoscale and molecular levels.
Molecular-Level Enhancement: To further improve the performance of low-quality cellulose, BASIONIC™ introduces a small quantity of high-degree polymerized cellulose. This addition strengthens the entangled network of cellulose molecular chains, promoting greater cohesion among the fibers and enhancing the material’s mechanical stability. By increasing the density and resilience of the cellulose molecular network, this method enhances the overall durability and performance of low-quality cellulose. This molecular-level enhancement ensures that even lower-grade cellulose can achieve improved properties without compromising on flexibility or tensile strength, making it suitable for broader industrial applications.
Nanoscale Reinforcement: By employing ionic liquids with selective dissolution properties, BASIONIC™ can effectively dissolve cellulose while preserving cellulose nanocrystals (CNCs) in the raw material as an in-situ reinforcing phase. These CNCs possess exceptional mechanical properties and, when retained within the cellulose matrix, act as a strengthening component, improving the material’s structural integrity at the nanoscale. This approach provides a practical solution to enhance lower-grade cellulose, allowing it to gain properties closer to that of higher-quality materials by utilizing CNCs for reinforcement. The precision of ionic liquid technology is key here, enabling selective dissolution and retention of CNCs in a way that traditional methods cannot match.

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