chempirical

(4-Cyanobenzyl)triphenylphosphonium chloride

C26H21ClNPCAS 20430-33-5413.88 g/mol

Open in Covalent MOL file
P+NCl−
Nitrile

Properties

Molecular formula
C26H21ClNP
Molar mass
413.88 g/mol
Exact mass
413.1100 Da
logP
2.06Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 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
20430-33-5
SMILES
C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)C#N)(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]
InChIKey
GXMFPJIKPZDNCS-UHFFFAOYSA-M
InChI
InChI=1S/C26H21NP.ClH/c27-20-22-16-18-23(19-17-22)21-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-19H,21H2;1H/q+1;/p-1

Weigh it out

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Work with (4-Cyanobenzyl)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-Phenylenebis(methylene))bis(triphenylphosphonium) dichloride1519-47-772 % similar Benzyltriphenylphosphonium chloride1100-88-567 % similar (p-Chlorobenzyl)triphenylphosphonium chloride1530-39-860 % similar (p-Phenylenedimethylene)bis[triphenylphosphonium bromide]40817-03-656 % similar (4-Methoxybenzyl)triphenylphosphonium chloride3462-97-355 % similar Benzyltriphenylphosphonium bromide1449-46-352 % similar (3-Methylbenzyl)triphenylphosphonium chloride63368-37-649 % similar (Cyanomethyl)triphenylphosphonium chloride4336-70-349 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook