chempirical

(α-Methylphenacyl)triphenylphosphonium bromide

C27H24BrOPCAS 2689-63-6475.37 g/mol

Open in Covalent MOL file
OP+Br−
Ketone

Properties

Molecular formula
C27H24BrOP
Molar mass
475.37 g/mol
Exact mass
474.0748 Da
Melting point
245–245.5 °C
logP
2.26Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
6

Identifiers

CAS number
2689-63-6
SMILES
CC(C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey
PSYONAVRWJIHHC-UHFFFAOYSA-M
InChI
InChI=1S/C27H24OP.BrH/c1-22(27(28)23-14-6-2-7-15-23)29(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26;/h2-22H,1H3;1H/q+1;/p-1

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Names and synonyms

3 names
  • Phosphonium, (1-methyl-2-oxo-2-phenylethyl)triphenyl-, bromide (1:1)
  • Phosphonium, (α-methylphenacyl)triphenyl-, bromide
  • Phosphonium, (1-methyl-2-oxo-2-phenylethyl)triphenyl-, bromide

Work with (α-Methylphenacyl)triphenylphosphonium 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

(1-Ethoxycarbonylethyl)triphenylphosphonium bromide30018-16-755 % similar Isobutyrophenone611-70-150 % similar α-Bromopropiophenone2114-00-347 % similar 2-Fluoro-1-phenyl-1-propanone21120-36-546 % similar 2-Chloro-1-phenyl-1-propanone6084-17-946 % similar sec-Butyltriphenylphosphonium bromide3968-92-144 % similar Phenacyltriphenylphosphonium bromide6048-29-943 % similar Phenylglyoxal1075-06-542 % similar

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

Elsewhere

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