4-Carbomethoxybenzyl triphenylphosphonium chloride

C27H24BrO2PCAS 1253-46-9491.36 g/mol

Open in Covalent MOL file
OOP+Br−
Ester

Properties

Molecular formula
C27H24BrO2P
Molar mass
491.36 g/mol
Exact mass
490.0697 Da
logP
1.97Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
1253-46-9
SMILES
COC(=O)C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]
InChIKey
WUWDGVKUXDZLNU-UHFFFAOYSA-M
InChI
InChI=1S/C27H24O2P.BrH/c1-29-27(28)23-19-17-22(18-20-23)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1

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Names and synonyms

1 names
  • [4-(Methoxycarbonyl)benzyl](triphenyl)phosphonium bromide

Work with 4-Carbomethoxybenzyl triphenylphosphonium chloride

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

(p-Phenylenedimethylene)bis[triphenylphosphonium bromide]40817-03-658 % similar Benzyltriphenylphosphonium bromide1449-46-354 % similar Methyl benzoate93-58-354 % similar (p-Methylbenzyl)triphenylphosphonium bromide2378-86-154 % similar [(Methoxycarbonyl)methyl]triphenylphosphonium bromide1779-58-453 % similar Methyl 4-biphenylcarboxylate720-75-253 % similar Methyl 4-benzyloxybenzoate32122-11-552 % similar 4-Ethoxybenzyltriphenylphosphonium bromide82105-88-251 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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