(2-Bromoethyl)trimethylammonium bromide

C₅H₁₃Br₂NCAS 2758-06-7246.97 g/mol

Open in Covalent MOL file

Alkyl halide Quaternary ammonium

Properties

Molecular formula: C₅H₁₃Br₂N
Molar mass: 246.97 g/mol
Exact mass: 244.9415 Da
Melting point: 135.5 °C
logP: -1.91Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed77.6% of notifiers
H302 Harmful if swallowed22.4% of notifiers
H311 Toxic in contact with skin69% of notifiers
H312 Harmful in contact with skin22.4% of notifiers
H314 Causes severe skin burns and eye damage69% of notifiers
H315 Causes skin irritation31% of notifiers
H319 Causes serious eye irritation24.1% of notifiers
H331 Toxic if inhaled69% of notifiers
H332 Harmful if inhaled22.4% of notifiers
H335 May cause respiratory irritation29.3% of notifiers

Aggregated from 58 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

2758-06-7

SMILES

C[N+](C)(C)CCBr.[Br-]

InChIKey

OINMNSFDYTYXEQ-UHFFFAOYSA-M

InChI

InChI=1S/C5H13BrN.BrH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1

Weigh it out

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

Names and synonyms

12 names

Ethanaminium, 2-bromo-N,N,N-trimethyl-, bromide (1:1)
Ammonium, (2-bromoethyl)trimethyl-, bromide
Ethanaminium, 2-bromo-N,N,N-trimethyl-, bromide
Bromocholine bromide
BCB
BTAB
Trimethyl β-bromoethylammonium bromide
Bromcholin
Hypercyl
Kathesin
BCB (onium compound)
2-Bromo-N,N,N-trimethylethanaminium bromide

Work with (2-Bromoethyl)trimethylammonium 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

(3-Bromopropyl)trimethylammonium bromide3779-42-871 % similar (5-Bromopentyl)trimethylammonium bromide15008-33-065 % similar Decamethonium bromide541-22-052 % similar Hexamethonium bromide55-97-052 % similar Trimethylpropylammonium bromide2650-50-250 % similar Trimethyl(2-hydroxyethyl)ammonium bromide1927-06-648 % similar Dodecyltrimethylammonium bromide1119-94-442 % similar Tetradecyltrimethylammonium bromide1119-97-742 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook