chempirical

(3-Carboxypropyl)(triphenyl)phosphanium bromide

C22H22BrO2PCAS 17857-14-6429.29 g/mol

Open in Covalent MOL file
P+OOHBr−
Carboxylic acid

Properties

Molecular formula
C22H22BrO2P
Molar mass
429.29 g/mol
Exact mass
428.0541 Da
logP
0.85Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
17857-14-6
SMILES
C1=CC=C(C=C1)[P+](CCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
InChIKey
NKVJKVMGJABKHV-UHFFFAOYSA-N
InChI
InChI=1S/C22H21O2P.BrH/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H

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Names and synonyms

1 names
  • (3-Carboxypropyl)triphenylphosphonium bromide

Work with (3-Carboxypropyl)(triphenyl)phosphanium 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

Tetramethylenebis[triphenylphosphonium] dibromide15546-42-659 % similar [3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide50479-11-356 % similar 4-Phenylbutyric acid1821-12-154 % similar Triphenyl(3-phenylpropyl)phosphonium bromide7484-37-954 % similar Ethane-1,2-diylbis(triphenylphosphonium) bromide1519-45-553 % similar Benzenepentanoic acid2270-20-453 % similar 9-Phenylnonanoic acid16269-06-051 % similar Butyltriphenylphosphonium bromide1779-51-751 % similar

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

Same formula

(Ethoxycarbonylmethyl)triphenylphosphonium bromide1530-45-6 (1,3-Dioxolan-2-ylmethyl)triphenylphosphonium bromide52509-14-5

Elsewhere

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