chempirical

(2-Carboxyethyl)triphenylphosphonium bromide

C21H20BrO2PCAS 51114-94-4415.27 g/mol

Open in Covalent MOL file
HBrOO−P+
Carboxylic acid

Properties

Molecular formula
C21H20BrO2P
Molar mass
415.27 g/mol
Exact mass
414.0384 Da
Melting point
186 °C
logP
2.70Crippen estimate
Polar surface area
40.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
51114-94-4
SMILES
Br.O=C([O-])CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey
BVKRDNIULHRLCO-UHFFFAOYSA-N
InChI
InChI=1S/C21H19O2P.BrH/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H

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Names and synonyms

5 names
  • Phosphonium, (2-carboxyethyl)triphenyl-, bromide (1:1)
  • Phosphonium, (2-carboxyethyl)triphenyl-, bromide
  • (β-Carboxyethyl)triphenylphosphonium bromide
  • 3-(Triphenylphosphonium)propionic acid bromide
  • NSC 84145

Work with (2-Carboxyethyl)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

(4-Carboxybutyl)triphenylphosphonium bromide17814-85-679 % similar (5-Carboxypentyl)triphenylphosphonium bromide50889-29-777 % similar Sodium phenylbutyrate1716-12-745 % similar (2-Hydroxybenzyl)triphenylphosphonium bromide70340-04-444 % similar Ethylenebis[triphenylphosphonium bromide]1519-45-542 % similar Potassium phenylacetate13005-36-242 % similar Ethyltriphenylphosphonium acetate35835-94-041 % similar Sodium phenylacetate114-70-541 % similar

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

Same formula

[(Methoxycarbonyl)methyl]triphenylphosphonium bromide1779-58-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook