chempirical

Acetonyltriphenylphosphonium bromide

C21H20BrOPCAS 2236-01-3399.27 g/mol

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OP+Br−
Ketone

Properties

Molecular formula
C21H20BrOP
Molar mass
399.27 g/mol
Exact mass
398.0435 Da
Melting point
221 °C
logP
0.57Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5

Identifiers

CAS number
2236-01-3
SMILES
CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey
KZBWHCFTAAHIJJ-UHFFFAOYSA-M
InChI
InChI=1S/C21H20OP.BrH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16H,17H2,1H3;1H/q+1;/p-1

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Names and synonyms

4 names
  • Phosphonium, (2-oxopropyl)triphenyl-, bromide (1:1)
  • Phosphonium, acetonyltriphenyl-, bromide
  • Phosphonium, (2-oxopropyl)triphenyl-, bromide
  • (2-Oxopropyl)triphenylphosphonium bromide

Work with Acetonyltriphenylphosphonium 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

Acetonyltriphenylphosphonium chloride1235-21-880 % similar Phenacyltriphenylphosphonium bromide6048-29-959 % similar [(Methoxycarbonyl)methyl]triphenylphosphonium bromide1779-58-458 % similar (Carboxymethyl)triphenylphosphonium bromide ethyl ester1530-45-655 % similar Ethylenebis[triphenylphosphonium bromide]1519-45-550 % similar Ethyltriphenylphosphonium bromide1530-32-150 % similar Propyltriphenylphosphonium bromide6228-47-347 % similar Tetramethylenebis[triphenylphosphonium] dibromide15546-42-647 % similar

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

Elsewhere

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