chempirical

[3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide

C24H26BrO2PCAS 50479-11-3457.35 g/mol

Open in Covalent MOL file
OOP+Br−
Ester

Properties

Molecular formula
C24H26BrO2P
Molar mass
457.35 g/mol
Exact mass
456.0854 Da
Melting point
172–174 °C
logP
1.33Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
8

Identifiers

CAS number
50479-11-3
SMILES
CCOC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey
JPZMNVPVVYVXAD-UHFFFAOYSA-M
InChI
InChI=1S/C24H26O2P.BrH/c1-2-26-24(25)19-12-20-27(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,2,12,19-20H2,1H3;1H/q+1;/p-1

Weigh it out

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

Names and synonyms

6 names
  • Phosphonium, (4-ethoxy-4-oxobutyl)triphenyl-, bromide (1:1)
  • Phosphonium, (4-ethoxy-4-oxobutyl)triphenyl-, bromide
  • 3-Carboethoxypropyltriphenylphosphonium bromide
  • NSC 269919
  • (4-Ethoxy-4-oxobutyl)triphenylphosphonium bromide
  • Triphenyl(3-(ethoxycarbonyl)propyl)phosphonium bromide

Work with [3-(Ethoxycarbonyl)propyl]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

(Carboxymethyl)triphenylphosphonium bromide ethyl ester1530-45-670 % similar [(Ethoxycarbonyl)methyl]triphenylphosphonium chloride17577-28-558 % similar Ethyl 3-phenylpropanoate2021-28-554 % similar Butyltriphenylphosphonium bromide1779-51-753 % similar Tetramethylenebis[triphenylphosphonium] dibromide15546-42-651 % similar Pentyltriphenylphosphonium bromide21406-61-151 % similar Heptyltriphenylphosphonium bromide13423-48-850 % similar Hexadecyltriphenylphosphonium bromide14866-43-450 % similar

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

Same formula

(5-Carboxypentyl)triphenylphosphonium bromide50889-29-7 [2-(1,3-Dioxan-2-yl)ethyl]triphenylphosphonium bromide69891-92-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook