Butyltriphenylphosphonium bromide

C₂₂H₂₄BrPCAS 1779-51-7399.31 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₂₂H₂₄BrP
Molar mass: 399.31 g/mol
Exact mass: 398.0799 Da
Melting point: 235 °C
logP: 1.78Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 6

Hazards

Danger

H301 Toxic if swallowed82.3% of notifiers
H302 Harmful if swallowed17.7% of notifiers
H311 Toxic in contact with skin78.8% of notifiers
H312 Harmful in contact with skin17.7% of notifiers
H315 Causes skin irritation82.7% of notifiers
H319 Causes serious eye irritation82.7% of notifiers
H330 Fatal if inhaled78.3% of notifiers
H335 May cause respiratory irritation81.9% of notifiers
H412 Harmful to aquatic life with long lasting effects78.3% of notifiers

Aggregated from 226 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1779-51-7

SMILES

CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]

InChIKey

IKWKJIWDLVYZIY-UHFFFAOYSA-M

InChI

InChI=1S/C22H24P.BrH/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,2-3,19H2,1H3;1H/q+1;/p-1

Weigh it out

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

Names and synonyms

9 names

Phosphonium, butyltriphenyl-, bromide (1:1)
Phosphonium, butyltriphenyl-, bromide
Triphenylbutylphosphonium bromide
n-Butyltriphenylphosphonium bromide
Butyl bromide triphenylphosphine salt
NSC 59684
BTPPBr
Hishicolin BTPPBr
B 0970

Work with Butyltriphenylphosphonium 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.

Butyltriphenylphosphonium chloride13371-17-0Salt

Similar compounds

Pentyltriphenylphosphonium bromide21406-61-189 % similar Heptyltriphenylphosphonium bromide13423-48-886 % similar Hexadecyltriphenylphosphonium bromide14866-43-486 % similar Dodecyltriphenylphosphonium bromide15510-55-186 % similar Tetradecyltriphenylphosphonium bromide25791-20-286 % similar Decyltriphenylphosphonium bromide32339-43-886 % similar Octyltriphenylphosphonium bromide42036-78-286 % similar Hexyltriphenylphosphonium bromide4762-26-986 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isobutyltriphenylphosphonium bromide22884-29-3 sec-Butyltriphenylphosphonium bromide3968-92-1

Elsewhere

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