chempirical

1-Butyl-3-methylimidazolium bromide

C8H15BrN2CAS 85100-77-2219.13 g/mol

Open in Covalent MOL file
NN+Br−

Properties

Molecular formula
C8H15BrN2
Molar mass
219.13 g/mol
Exact mass
218.0419 Da
Density
1.3 g/mL (at 25.1 °C)
Melting point
69–70 °C
logP
-1.88Crippen estimate
Polar surface area
8.8 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
3

Identifiers

CAS number
85100-77-2
SMILES
CCCCn1cc[n+](C)c1.[Br-]
InChIKey
KYCQOKLOSUBEJK-UHFFFAOYSA-M
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

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

9 names
  • 1-n-Butyl-3-methylimidazolium bromide
  • 1H-Imidazolium, 3-butyl-1-methyl-, bromide (1:1)
  • 1H-Imidazolium, 1-butyl-3-methyl-, bromide
  • 3-Butyl-1-methylimidazolium bromide
  • 1-Butyl-3-methyl-1H-imidazolium bromide
  • 1-Methyl-3-butylimidazolium bromide
  • N-Butyl-N′-methylimidazolium bromide
  • [C4Mim]br
  • [C4Mim+][br-]

Work with 1-Butyl-3-methylimidazolium bromide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Hexadecyl-3-methylimidazolium bromide132361-22-987 % similar 1-Butyl-3-methylimidazolium chloride79917-90-181 % similar 1-Propyl-3-methylimidazolium bromide85100-76-180 % similar 1-Butyl-3-methylimidazolium hexafluorophosphate174501-64-574 % similar 1-Butyl-3-methylimidazolium tetrafluoroborate174501-65-674 % similar 1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride114569-84-571 % similar 1-Decyl-3-methylimidazolium chloride171058-18-771 % similar 1-Octyl-3-methylimidazolium chloride64697-40-171 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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