chempirical

(3-Methylbenzyl)triphenylphosphonium chloride

C26H24ClPCAS 63368-37-6402.90 g/mol

Open in Covalent MOL file
P+Cl−

Properties

Molecular formula
C26H24ClP
Molar mass
402.90 g/mol
Exact mass
402.1304 Da
logP
2.49Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
5

Identifiers

CAS number
63368-37-6
SMILES
Cc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Cl-]
InChIKey
BNGXYYYYKUGPPF-UHFFFAOYSA-M
InChI
InChI=1S/C26H24P.ClH/c1-22-12-11-13-23(20-22)21-27(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;/h2-20H,21H2,1H3;1H/q+1;/p-1

Weigh it out

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

Names and synonyms

2 names
  • Phosphonium, [(3-methylphenyl)methyl]triphenyl-, chloride (1:1)
  • Phosphonium, [(3-methylphenyl)methyl]triphenyl-, chloride

Work with (3-Methylbenzyl)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

Benzyltriphenylphosphonium chloride1100-88-567 % similar 3-Methoxybenzyltriphenylphosphonium chloride18880-05-263 % similar 1,4-Xylylenebis(triphenylphosphonium chloride)1519-47-761 % similar (p-Chlorobenzyl)triphenylphosphonium chloride1530-39-856 % similar (p-Methylbenzyl)triphenylphosphonium bromide2378-86-156 % similar Benzyltriphenylphosphonium bromide1449-46-352 % similar (4-Methoxybenzyl)triphenylphosphonium chloride3462-97-351 % similar (p-Phenylenedimethylene)bis[triphenylphosphonium bromide]40817-03-647 % similar

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

Same formula

(2-Methylbenzyl)triphenylphosphonium chloride63368-36-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook