Benzyltriethylammonium bromide

C13H22BrNCAS 5197-95-5272.23 g/mol

Open in Covalent MOL file
N+Br−
Quaternary ammonium

Properties

Molecular formula
C13H22BrN
Molar mass
272.23 g/mol
Exact mass
271.0936 Da
Melting point
195 °C (decomposes)
logP
0.07Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 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
5197-95-5
SMILES
CC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChIKey
CHQVQXZFZHACQQ-UHFFFAOYSA-M
InChI
InChI=1S/C13H22N.BrH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H/q+1;/p-1

Weigh it out

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

Names and synonyms

4 names
  • Benzenemethanaminium, N,N,N-triethyl-, bromide (1:1)
  • Ammonium, benzyltriethyl-, bromide
  • Benzenemethanaminium, N,N,N-triethyl-, bromide
  • Triethylbenzylammonium bromide

Work with Benzyltriethylammonium 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.

Benzyltriethylammonium hydroxide1836-42-6Salt Benzyl triethylammonium chloride56-37-1Salt Benzyltriethylammonium tetrafluoroborate77794-93-5Salt

Similar compounds

Benzyltributylammonium bromide25316-59-061 % similar Benzyltrimethylammonium bromide5350-41-457 % similar Benzyltripropylammonium chloride5197-87-550 % similar Benzyltributylammonium chloride23616-79-747 % similar Benzododecinium bromide7281-04-146 % similar Tetraethylammonium bromide71-91-046 % similar Benzyltrimethylammonium hydroxide100-85-642 % similar Benzyltrimethylammonium iodide4525-46-642 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Octylpyridinium bromide2534-66-9

Elsewhere

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