chempirical

1-Butyl-2,3-dimethylimidazolium bromide

C9H17BrN2CAS 475575-45-2233.15 g/mol

Open in Covalent MOL file
NN+Br−

Properties

Molecular formula
C9H17BrN2
Molar mass
233.15 g/mol
Exact mass
232.0575 Da
logP
-1.57Crippen estimate
Polar surface area
8.8 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
3

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
475575-45-2
SMILES
CCCCN1C=C[N+](=C1C)C.[Br-]
InChIKey
USOIOQCOUFEVEB-UHFFFAOYSA-M
InChI
InChI=1S/C9H17N2.BrH/c1-4-5-6-11-8-7-10(3)9(11)2;/h7-8H,4-6H2,1-3H3;1H/q+1;/p-1

Weigh it out

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

Work with 1-Butyl-2,3-dimethylimidazolium 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-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide350493-08-2Salt 1-Butyl-2,3-dimethylimidazolium hexafluorophosphate227617-70-1Salt 1-Butyl-2,3-dimethylimidazolium tetrafluoroborate402846-78-0Salt

Similar compounds

1-Hexyl-2,3-dimethylimidazolium bromide411222-01-088 % similar 1-Hexyl-2,3-dimethylimidazolium chloride455270-59-473 % similar 1-Hexyl-2,3-dimethylimidazolium tetrafluoroborate384347-21-168 % similar 1,2-Dimethyl-3-propylimidazolium iodide218151-78-167 % similar 1-Ethyl-2,3-dimethylimidazolium bromide98892-76-366 % similar 1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide169051-76-750 % similar 1-Ethyl-2,3-dimethylimidazolium hexafluorophosphate292140-86-449 % similar 1-Ethyl-2,3-dimethylimidazolium tetrafluoroborate307492-75-749 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook