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

• ChemBase ID: 798387
• Molecular Formular: C8H15BrN2
• Molecular Mass: 219.1221
• Monoisotopic Mass: 218.04186049
• SMILES: [n+]1(cn(cc1)C)CCCC.[Br-]
• Canonical SMILES: CCCC[n+]1ccn(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: 3-butyl-1-methyl-1H-imidazol-3-ium bromide
• IUPAC Traditional name: C4mim bromide
• Synonyms: 1-butyl-3-methylimidazolium bromide

Database IDs

• CAS Number: 85100-77-2

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: 16.442808 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%