4-Ethoxybenzyltriphenylphosphonium bromide

C₂₇H₂₆BrOPCAS 82105-88-2477.38 g/mol

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Properties

Molecular formula: C₂₇H₂₆BrOP
Molar mass: 477.38 g/mol
Exact mass: 476.0905 Da
logP: 2.58Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 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

82105-88-2

SMILES

CCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]

InChIKey

MZBKKJRCQNVENM-UHFFFAOYSA-M

InChI

InChI=1S/C27H26OP.BrH/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-21H,2,22H2,1H3;1H/q+1;/p-1

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Names and synonyms

3 names

Phosphonium, [(4-ethoxyphenyl)methyl]triphenyl-, bromide (1:1)
Phosphonium, [(4-ethoxyphenyl)methyl]triphenyl-, bromide
(4-Ethoxybenzyl)triphenylphosphonium bromide

Work with 4-Ethoxybenzyltriphenylphosphonium 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]40817-03-666 % similar Benzyltriphenylphosphonium bromide1449-46-361 % similar (p-Methylbenzyl)triphenylphosphonium bromide2378-86-159 % similar (4-Bromobenzyl)triphenylphosphonium bromide51044-13-455 % similar (4-Methoxybenzyl)triphenylphosphonium chloride3462-97-355 % similar Ethyl phenyl ether103-73-152 % similar (p-Phenylenebis(methylene))bis(triphenylphosphonium) dichloride1519-47-751 % similar 4-Carbomethoxybenzyl triphenylphosphonium chloride1253-46-951 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook