Phenacyltriphenylphosphonium bromide

C26H22BrOPCAS 6048-29-9461.34 g/mol

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OP+Br−
Ketone

Properties

Molecular formula
C26H22BrOP
Molar mass
461.34 g/mol
Exact mass
460.0592 Da
Melting point
271–272 °C
logP
1.87Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
6

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
6048-29-9
SMILES
O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Br-]
InChIKey
AEHDSYHVTDJGDN-UHFFFAOYSA-M
InChI
InChI=1S/C26H22OP.BrH/c27-26(22-13-5-1-6-14-22)21-28(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1

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Names and synonyms

5 names
  • Phosphonium, (2-oxo-2-phenylethyl)triphenyl-, bromide (1:1)
  • Phosphonium, phenacyltriphenyl-, bromide
  • Phosphonium, (2-oxo-2-phenylethyl)triphenyl-, bromide
  • (Benzoylmethyl)triphenylphosphonium bromide
  • Triphenylphenacylphosphonium bromide

Work with Phenacyltriphenylphosphonium 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 bromide2236-01-359 % similar [(Methoxycarbonyl)methyl]triphenylphosphonium bromide1779-58-454 % similar (Ethoxycarbonylmethyl)triphenylphosphonium bromide1530-45-651 % similar Dibenzoylmethane120-46-750 % similar Ethane-1,2-diylbis(triphenylphosphonium) bromide1519-45-550 % similar Phenacylpyridinium bromide16883-69-550 % similar 1,4-Diphenyl-1,4-butanedione495-71-650 % similar Tetramethylenebis[triphenylphosphonium] dibromide15546-42-647 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook