1-butyl-3-methyl-1H-imidazol-3-ium chloride

• ChemBase ID: 139286
• Molecular Formular: C8H15ClN2
• Molecular Mass: 174.6711
• Monoisotopic Mass: 174.09237617
• SMILES: CCCCn1cc[n+](c1)C.[Cl-]
• Canonical SMILES: CCCCn1cc[n+](c1)C.[Cl-]
• InChI: InChI=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
• InChIKey: FHDQNOXQSTVAIC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 1-butyl-3-methylimidazolium chloride
• Synonyms: 1-n-Butyl-3-methylimidazolium chloride; BMIMCL; Basionics® ST 70; 1-Butyl-3-methylimidazolium chloride; 1-正-丁基-3-甲基咪唑氯化鎓; 1-丁基-3-甲基咪唑氯化物

Database IDs

• CAS Number: 79917-90-1
• MDL Number: MFCD03095425
• Beilstein Number: 6449277
• PubChem SID: 24845684; 24889768; 24864256; 162233534
• PubChem CID: 2734161

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.1459775
• LogD (pH = 7.4): -2.1459775
• Log P: -2.1459775
• Molar Refractivity: 42.7263 cm^3
• Polarizability: 16.443125 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~70 °C; ca 73°C
• Flash Point: 192 °C; 377.6 °F

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Nature polluting (N); Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-51/53; 36/37/38
• Safety Statements: 26-37; 26-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H411; H315-H319-H335
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥95%; ≥98.0% (HPLC); ≥99.0% (HPLC); 96%
• Grade: produced by BASF
• Impurities: ≤0.03% water; ≤0.2% water; ≤0.5% water
• Empirical Formula (Hill Notation): C8H15ClN2

DETAILS

Sigma Aldrich - 94128

Other Notes
Use of this salt (bmim) Cl- and AlCl3 for Friedel-Crafts alkylation1
Packaging
5, 50, 250 g in poly bottle

Sigma Aldrich - 38899

Other Notes
prices for bulk quantities on request
Packaging
1 kg in glass bottle
100 g in glass bottle
Application
Basionic Ionic Liquids
Legal Information
Basionics is a registered trademark of BASF SE

Sigma Aldrich - 04129

Application
Ionic Liquids for Catalysis

Sigma Aldrich - 55509

Application
Ionic Liquids for Catalysis

REFERENCES

• In the presence of methanesulfonic acid, alcohols can be converted to alkyl chlorides under mild conditions: Org. Lett., 3, 3727 (2001).