[ CAS No. 85100-78-3 ] {[proInfo.proName]}

Name: 85100-78-3|1-Hexyl-3-methylimidazolium bromide|98%
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Quality Control of [ 85100-78-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 85100-78-3 ]

SDS Specification

Alternatived Products of [ 85100-78-3 ]

Product Details of [ 85100-78-3 ]

CAS No. :	85100-78-3	MDL No. :	MFCD03427612
Formula :	C₁₀H₁₉BrN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGSUDDILQRFOKZ-UHFFFAOYSA-M
M.W :	247.18	Pubchem ID :	2734237
Synonyms :

Calculated chemistry of [ 85100-78-3 ]

Physicochemical Properties

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 :	62.25
TPSA :	8.81 Å²

Pharmacokinetics

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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.89
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	-1.1
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	0.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.0864 mg/ml ; 0.00035 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.141 mg/ml ; 0.000571 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.03 mg/ml ; 0.00418 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Safety of [ 85100-78-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 85100-78-3 ]

* 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.

Upstream synthesis route of [ 85100-78-3 ]
Downstream synthetic route of [ 85100-78-3 ]

[ 85100-78-3 ] Synthesis Path-Upstream 1~1

1
[ 85100-78-3 ]
[ 304680-35-1 ]

Reference： [1] Asian Journal of Chemistry, 2011, vol. 23, # 1, p. 97 - 99
[2] Angewandte Chemie - International Edition, 2007, vol. 46, # 28, p. 5384 - 5388
[3] Chinese Journal of Catalysis, 2013, vol. 34, # 4, p. 769 - 780
[4] Bulletin of the Chemical Society of Japan, 2016, vol. 89, # 9, p. 1106 - 1128
[5] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2018, vol. 201, p. 134 - 142

[ 85100-78-3 ] Synthesis Path-Downstream 1~88

1
[ 111-25-1 ]
[ 5587-42-8 ]
[ 85100-78-3 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1983,vol. 48,p. 103 - 111

2
C₁₂H₅LiN₄ [ No CAS ]
[ 85100-78-3 ]
C₁₂H₄N₄^(1-)*C₁₀H₁₉N₂⁽¹⁺⁾ [ No CAS ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1983,vol. 48,p. 103 - 111

3
[ 74-83-9 ]
[ 33529-01-0 ]
[ 85100-78-3 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1983,vol. 48,p. 103 - 111
[2]Collection of Czechoslovak Chemical Communications,1985,vol. 50,p. 845 - 853

4
[ 85100-78-3 ]
[ 244193-50-8 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonium tetrafluoroborate; In acetonitrile; for 24h;Reflux;	General procedure: The second step of synthesis of [C4mim][BF4] is the substitution of the bromide ion with the BF4- ion. Tetrafluoroborate salt was synthesized by metathesis reactions from the corresponding bromide. [C4mim][Br] (0.1 mol) was dissolved in acetonitrile (50 mL), and ammonium tertrafluoroborate (0.11 mol) was added. The mixture was refluxed for at least 24 h. When it was cooled to room temperature, NH4Br precipitate was removed by filtration. Any remaining precipitate was removed by further filtration at this step. The remaining acetonitrile was removed by rotary evaporation to get crude 1-butyl-3-methylimidazolium tetrafluorobarate. Crude [C4mim][BF4] was dissolved in dichloromethane (50 mL) and cooled below 278 K. Deionized water and a separation funnel were also cooled to below 278 K. The dichloromethane solution was washed with cooled deionized water (30 mL) five times until the aqueous solution did not form any precipitate with 0.1 mol L-1 AgNO3 solution. The solvent dichloromethane was removed by rotary evaporation, and the [C4mim][BF4] was dried under high vacuum at (323-333)K for at least 6 h (Scheme 2).

Reference： [1]Tetrahedron Letters,2002,vol. 43,p. 5381 - 5383
[2]Journal of Physical Chemistry B,2004,vol. 108,p. 5113 - 5119
[3]Angewandte Chemie - International Edition,2007,vol. 46,p. 5384 - 5388
[4]Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy,2012,vol. 97,p. 137 - 143,7

5
[ 16156-50-6 ]
[ 85100-78-3 ]
1-hexyl-3-methylimidazolium methanesulfonate [ No CAS ]
[ 111-25-1 ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 3961 - 3963
[2]Tetrahedron,2008,vol. 64,p. 1689 - 1695

6
[ 85100-78-3 ]
[ 90076-65-6 ]
[ 382150-50-7 ]

Yield	Reaction Conditions	Operation in experiment
	In water;	1-Hexyl-3-Methylimidazolium Bis(Trifluoromethylsulfonyl)ImideAmide ([HMIm] [Tf2N])[HMIm][Tf2N] was prepared from the anion exchange of [HMIm][Br] with Li[Tf2N] in deionized water as knows. The denser hydrophobic ionic liquid phase is decanted and washed six to eight times with approximately twice the volume of water compared to the ionic liquid. The ionic liquid is then dried under vacuum. 1H NMR chemical shifts (relative to TMS internal standard) and coupling constants J/Hz: delta=8.65 (s, 1H), 7.39 (d, 2H, J=4.19), 4.17 (q, 2H, J=7.4), 3.93 (s, 3H), 1.87 (m, 4H), 1.32 (m, 6H) 0.87 (t, 3H, J=6.53). Analysis calculated for C12H19N3F6S2O4: C, 32.2; H, 4.28; N, 9.39; S, 14.33. Found: C, 32.21; H, 4.27; N, 9.25; S, 14.19; water content is less than 100 ppm, and Br content is less than 20 ppm.
	In water; at 70℃; for 24h;pH 6.0;	General procedure: The respective halide IL was dissolved in deionized water (pH =6) and after an equimolar amount of LiNTf2 in water had been added dropwise, the reaction mixture was stirred for 1 day at 70 C. Then CH2Cl2 was added and the aqueous phase was removed. The organic phase was washed halide-free with deionized water (AgNO3 test). The solution was filtered over a column filled with neutral Al2O3 and activated charcoal. The organic solvent was removed under reduced pressure and the reaction product finally dried under dynamic vacuum for 1-2 days at 80-90 C.

Reference： [1]Angewandte Chemie - International Edition,2012,vol. 51,p. 11483 - 11486
Angew. Chem.,2012,vol. 124,p. 11650 - 11654,5
[2]Chemical Communications,2005,p. 4354 - 4356
[3]Analytical Chemistry,2004,vol. 76,p. 2773 - 2779
[4]Organic and Biomolecular Chemistry,2008,vol. 6,p. 2522 - 2529
[5]Journal of Physical Chemistry B,2004,vol. 108,p. 20355 - 20365
[6]Patent: US2010/331599,2010,A1 .Location in patent: Page/Page column 6-7
[7]Journal of Chemical and Engineering Data,2010,vol. 55,p. 1611 - 1617
[8]Journal of Molecular Liquids,2014,vol. 192,p. 191 - 198

7
[ 85100-78-3 ]
1-hexyl-3-methylimidazolium diiodobromate [ No CAS ]

Reference： [1]New Journal of Chemistry,2006,vol. 30,p. 317 - 326

8
[ 85100-78-3 ]
[ 304680-35-1 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hexaflorophosphate; In water; at 20℃; for 16h;	1-Hexyl-3-methylimidazolium bromide was synthesized as a precursor for [C6MIm][PF6]. 1-Methylimidazolewas distilled before use. 1-Bromohexane (9.91 g, 60.0 mmol) was added to an acetonitrile solution of 1-methylimidazole (4.11 g, 50.1 mmol) at nitrogen atmosphere in a flask equipped with a reflux condenser andmagnetic stirrer, and the solution was stirred for 3 days at room temperature. The solution was then condensedby evaporation, and was washed with diethyl ether for three times. The ionic liquid was then dried in vacuo at313 K for more than 2 days. The obtained 1-hexyl-3-methylimidazolium bromide was successively used forthe preparation of 1-hexyl-3-methylimidazolium hexafluorophosphate. The 1-hexyl-3-methylimidazoliumbromide was dissolved in water and aqueous solution of sodium hexafluorophosphate (7.38 g, 43.9 mmol) wasadded. After the mixture was stirred at room temperature for 16 hours, aqueous layer was decanted. The ionicliquid layer was dissolved in dichloromethane and washed with water three times. The dichloromethane wasthen evaporated. The residual ionic liquid and activated carbon were added in acetonitrile, and stirred at roomtemperature over night. The solution was then filtered and evaporated. The colorless ionic liquid was thenobtained and dried in vacuo at 313 K for more than 2 days. The yield was 64.4 %.

Reference： [1]Asian Journal of Chemistry,2011,vol. 23,p. 97 - 99
[2]Angewandte Chemie - International Edition,2007,vol. 46,p. 5384 - 5388
[3]Cuihua Xuebao/Chinese Journal of Catalysis,2013,vol. 34,p. 769 - 780
[4]Bulletin of the Chemical Society of Japan,2016,vol. 89,p. 1106 - 1128
[5]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2018,vol. 201,p. 134 - 142

9
[ 85100-78-3 ]
C₁₂H₄N₄*2C₁₂H₄N₄^(1-)*2C₁₀H₁₉N₂⁽¹⁺⁾ [ No CAS ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1983,vol. 48,p. 103 - 111

10
[ 577-11-7 ]
[ 85100-78-3 ]
1-n-hexyl-3-methyl imidazolium docusate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane; for 12h;	The ionic liquid were made by dissolving <strong>[577-11-7]sodium docusate</strong> in dichloromethane and in a separate flask dissolving 1-n-hexyl-3-methyl imidazolium bromide in dichloromethane. The two solutions were mixed and stirred for approximately 12 hours. The solutions were then filtered to remove precipitated solid salts, then evaporated to thick syrups. The thick syrups are then extracted with diethyl ether, hexanes or a mixture thereof, again filtering to removed solid salts. After rotary evaporation, the residues are redissolved in hexane/ether and the process of filtration repeated (using progressively smaller fractions of ether in the mix) until no further solids were formed. The resulting salts are then washed with water to effect a final removal of inorganic salts, after which they are dried in vacuo.

Reference： [1]Patent: WO2004/16570,2004,A2 .Location in patent: Page 10;11

11
europium(III) chloride hexahydrate [ No CAS ]
[ 85100-78-3 ]
[ 66180-39-0 ]
1-hexyl-3-methylimidazolinium tetrakis(2-thenoyltrifluoroacetonato)europium(III) [ No CAS ]

Reference： [1]Chemical Communications,2005,p. 4354 - 4356

12
dioxouranium(VI) bromide [ No CAS ]
[ 85100-78-3 ]
[1-hexyl-3-methylimidazolium]2[UO₂Br₄] [ No CAS ]

Reference： [1]Inorganic Chemistry,2007,vol. 46,p. 11335 - 11344

13
holmium(III) chloride hydrate [ No CAS ]
[ 326-91-0 ]
[ 85100-78-3 ]
(1-hexyl-3-methylimidazolium)Ho(2-thenoyltrifluoroacetonate)4 [ No CAS ]