(2-(tert-Butoxy)-2-oxoethyl)triphenylphosphonium chloride

C₂₄H₂₆ClO₂PCAS 35000-37-4412.89 g/mol

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Properties

Molecular formula: C₂₄H₂₆ClO₂P
Molar mass: 412.89 g/mol
Exact mass: 412.1359 Da
Melting point: 172–173 °C
logP: 1.33Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation97.7% 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

35000-37-4

SMILES

CC(C)(C)OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]

InChIKey

PWEGQXPODNSKMU-UHFFFAOYSA-M

InChI

InChI=1S/C24H26O2P.ClH/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H/q+1;/p-1

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Names and synonyms

4 names

Phosphonium, [2-(1,1-dimethylethoxy)-2-oxoethyl]triphenyl-, chloride (1:1)
Phosphonium, [2-(1,1-dimethylethoxy)-2-oxoethyl]triphenyl-, chloride
(Carboxymethyl)triphenylphosphonium chloride, tert-butyl ester
(tert-Butoxycarbonylmethyl)triphenylphosphonium chloride

Work with (2-(tert-Butoxy)-2-oxoethyl)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

(Methoxycarbonylmethyl)triphenylphosphonium chloride2181-97-766 % similar [(Ethoxycarbonyl)methyl]triphenylphosphonium chloride17577-28-563 % similar Acetonyltriphenylphosphonium chloride1235-21-854 % similar [(Methoxycarbonyl)methyl]triphenylphosphonium bromide1779-58-454 % similar (Ethoxycarbonylmethyl)triphenylphosphonium bromide1530-45-651 % similar Benzyl tert-butyl malonate72594-86-648 % similar N-(Diphenylmethylene)glycine tert-butyl ester81477-94-348 % similar Acetonyltriphenylphosphonium bromide2236-01-343 % similar

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

Elsewhere

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