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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

1-Butyl-3-methylimidazolium hexafluorophosphate174501-64-5Salt 1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide174899-83-3Salt 1-Butyl-3-methylimidazolium trifluoromethanesulfonate174899-66-2Salt 1-Butyl-3-methylimidazolium chloride79917-90-1Salt 1-Butyl-3-methylimidazolium tetrafluoroborate174501-65-6Salt 1-Butyl-3-methylimidazolium thiocyanate344790-87-0Salt 1-Butyl-3-methylimidazolium methanesulfonate342789-81-5Salt 1-Butyl-3-methylimidazolium hydrogen sulfate262297-13-2Salt 1-Butyl-3-methylimidazolium acetate284049-75-8Salt 1-Butyl-3-methylimidazolium dicyanamide448245-52-1Salt 1-Butyl-3-methylimidazolium nitrate179075-88-8Salt 1-Butyl-3-methylimidazolium iodide65039-05-6Salt

Similar compounds

1-Hexadecyl-3-methylimidazolium bromide132361-22-987 % similar 1-Decyl-3-methylimidazolium bromide188589-32-487 % similar 1-Tetradecyl-3-methylimidazolium bromide471907-87-687 % similar 1-Methyl-3-N-octylimidazolium bromide61545-99-187 % similar 1-Hexyl-3-methylimidazolium bromide85100-78-387 % similar 1-Propyl-3-methylimidazolium bromide85100-76-180 % similar 1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride114569-84-571 % similar 1-Hexyl-3-methylimidazolium chloride171058-17-671 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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