(4-Nitrobenzyl)triphenylphosphonium bromide

C₂₅H₂₁BrNO₂PCAS 2767-70-6478.33 g/mol

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Properties

Molecular formula: C₂₅H₂₁BrNO₂P
Molar mass: 478.33 g/mol
Exact mass: 477.0493 Da
Melting point: 261 °C (decomposes)
logP: 2.09Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 6

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 44 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

2767-70-6

SMILES

O=[N+]([O-])c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]

InChIKey

IPJPTPFIJLFWLP-UHFFFAOYSA-M

InChI

InChI=1S/C25H21NO2P.BrH/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1

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Names and synonyms

8 names

Phosphonium, [(4-nitrophenyl)methyl]triphenyl-, bromide (1:1)
Phosphonium, (p-nitrobenzyl)triphenyl-, bromide
Phosphonium, [(4-nitrophenyl)methyl]triphenyl-, bromide
(p-Nitrobenzyl)triphenylphosphonium bromide
Triphenyl(p-nitrobenzyl)phosphonium bromide
NSC 104840
NSC 617038
Bromo[(4-nitrophenyl)methyl]triphenylphosphorane

Work with (4-Nitrobenzyl)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

(p-Phenylenedimethylene)bis[triphenylphosphonium bromide]40817-03-664 % similar Benzyltriphenylphosphonium bromide1449-46-359 % similar (p-Methylbenzyl)triphenylphosphonium bromide2378-86-154 % similar (4-Bromobenzyl)triphenylphosphonium bromide51044-13-454 % similar 1,2-Bis(4-nitrophenyl)ethane736-30-151 % similar (p-Phenylenebis(methylene))bis(triphenylphosphonium) dichloride1519-47-750 % similar Nitrobenzene98-95-350 % similar 4-Nitro-1,1'-biphenyl92-93-349 % similar

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

Elsewhere

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