1-Allyl-3-methylimidazolium bromide

C₇H₁₁BrN₂CAS 31410-07-8203.08 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₁BrN₂
Molar mass: 203.08 g/mol
Exact mass: 202.0106 Da
logP: -2.50Crippen estimate
Polar surface area: 8.8 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

31410-07-8

SMILES

C[N+]1=CN(C=C1)CC=C.[Br-]

InChIKey

KLFDZFIZKMEUGI-UHFFFAOYSA-M

InChI

InChI=1S/C7H11N2.BrH/c1-3-4-9-6-5-8(2)7-9;/h3,5-7H,1,4H2,2H3;1H/q+1;/p-1

Weigh it out

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

Work with 1-Allyl-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-Allyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide655249-87-9Salt 1-Propylene-3-methylimidazolium tetrafluoroborate851606-63-8Salt 1-Allyl-3-methylimidazolium chloride65039-10-3Salt

Similar compounds

1-Ethyl-3-methylimidazolium bromide65039-08-958 % similar 1-Propyl-3-methylimidazolium bromide85100-76-154 % similar 1-Butyl-3-methylimidazolium bromide85100-77-251 % similar 1-Hexadecyl-3-methylimidazolium bromide132361-22-949 % similar 1-Decyl-3-methylimidazolium bromide188589-32-449 % similar 1-Tetradecyl-3-methylimidazolium bromide471907-87-649 % similar 1-Methyl-3-N-octylimidazolium bromide61545-99-149 % similar 1-Hexyl-3-methylimidazolium bromide85100-78-349 % similar

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

Elsewhere

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