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

• ChemBase ID: 140298
• Molecular Formular: C8H15BrN2
• Molecular Mass: 219.1221
• Monoisotopic Mass: 218.04186049
• SMILES: CCCCn1cc[n+](c1)C.[Br-]
• Canonical SMILES: CCCCn1cc[n+](c1)C.[Br-]
• InChI: InChI=1S/C8H15N2.BrH/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1
• InChIKey: KYCQOKLOSUBEJK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium bromide
• IUPAC Traditional name: 1-butyl-3-methylimidazolium bromide
• Synonyms: 1-n-Butyl-3-methylimidazolium bromide; BMIMBr; 1-Butyl-3-methylimidazolium bromide; 1-丁基-3-甲基溴化咪唑; 1-丁基-3-甲基咪唑溴化物

Database IDs

• CAS Number: 85100-77-2
• MDL Number: MFCD03427611
• PubChem SID: 24890096; 162234542; 24883112
• PubChem CID: 2734236

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: 65-75°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >97.0% (HPLC); ≥98.5% (HPLC); 99%
• Impurities: ≤1% water; ≤200 ppm water
• Empirical Formula (Hill Notation): C8H15BrN2

DETAILS

Sigma Aldrich - 64133

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 95137

Other Notes
Ionic liquid used in a Heck reaction1
Packaging
5, 50 g in poly bottle