[(Ethoxycarbonyl)methyl]triphenylphosphonium chloride

C22H22ClO2PCAS 17577-28-5384.84 g/mol

Open in Covalent MOL file
OOP+Cl−
Ester

Properties

Molecular formula
C22H22ClO2P
Molar mass
384.84 g/mol
Exact mass
384.1046 Da
Melting point
90 °C
logP
0.55Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 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
17577-28-5
SMILES
CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIKey
DJGHVEPNEJKZBF-UHFFFAOYSA-M
InChI
InChI=1S/C22H22O2P.ClH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1

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Names and synonyms

6 names
  • Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, chloride (1:1)
  • Phosphonium, (carboxymethyl)triphenyl-, chloride, ethyl ester
  • Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, chloride
  • (Carboxymethyl)triphenylphosphonium chloride, ethyl ester
  • Triphenylcarbethoxymethylphosphonium chloride
  • (2-Ethoxy-2-oxoethyl)triphenylphosphonium chloride

Work with [(Ethoxycarbonyl)methyl]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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(Ethoxycarbonylmethyl)triphenylphosphonium bromide1530-45-6Salt

Similar compounds

(Methoxycarbonylmethyl)triphenylphosphonium chloride2181-97-768 % similar (2-(tert-Butoxy)-2-oxoethyl)triphenylphosphonium chloride35000-37-463 % similar (3-(Ethoxycarbonyl)propyl)triphenylphosphonium Bromide50479-11-358 % similar Acetonyltriphenylphosphonium chloride1235-21-855 % similar [(Methoxycarbonyl)methyl]triphenylphosphonium bromide1779-58-455 % similar Ethyl phenylacetate101-97-353 % similar Ethyl 3-phenylpropanoate2021-28-551 % similar Ethyl 2-phenoxyacetate2555-49-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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