1-Butylpyridinium bromide

C₉H₁₄BrNCAS 874-80-6216.12 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₄BrN
Molar mass: 216.12 g/mol
Exact mass: 215.0310 Da
logP: -1.22Crippen estimate
Polar surface area: 3.9 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed91.1% of notifiers
H315 Causes skin irritation11.1% of notifiers
H318 Causes serious eye damage88.9% of notifiers
H319 Causes serious eye irritation11.1% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

874-80-6

SMILES

CCCC[N+]1=CC=CC=C1.[Br-]

InChIKey

KVBQNFMTEUEOCD-UHFFFAOYSA-M

InChI

InChI=1S/C9H14N.BrH/c1-2-3-7-10-8-5-4-6-9-10;/h4-6,8-9H,2-3,7H2,1H3;1H/q+1;/p-1

Weigh it out

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

Work with 1-Butylpyridinium 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.

Butylpyridinium chloride1124-64-7Salt 1-Butylpyridinium bis(trifluoromethylsulfonyl)imide187863-42-9Salt 1-Butylpyridinium hexafluorophosphate186088-50-6Salt 1-Butylpyridinium tetrafluoroborate203389-28-0Salt

Similar compounds

Dodecylpyridinium bromide104-73-484 % similar Cetylpyridinium bromide140-72-784 % similar Octylpyridinium bromide2534-66-984 % similar 1-Propylpyridinium bromide873-71-275 % similar Dodecylpyridinium chloride104-74-564 % similar Cetylpyridinium chloride123-03-564 % similar Tetradecylpyridinium chloride2785-54-864 % similar 1-Butyl-3-methylpyridinium bromide26576-85-263 % similar

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

Same formula

Phenyltrimethylammonium bromide16056-11-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook