[(Methoxycarbonyl)methyl]triphenylphosphonium bromide

C21H20BrO2PCAS 1779-58-4415.27 g/mol

Open in Covalent MOL file
OOP+Br−
Ester

Properties

Molecular formula
C21H20BrO2P
Molar mass
415.27 g/mol
Exact mass
414.0384 Da
Melting point
145–155 °C (decomposes)
logP
0.16Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

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
1779-58-4
SMILES
COC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey
VCWBQLMDSMSVRL-UHFFFAOYSA-M
InChI
InChI=1S/C21H20O2P.BrH/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1

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Names and synonyms

7 names
  • Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromide (1:1)
  • Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromide
  • (Carboxymethyl)triphenylphosphonium bromide, methyl ester
  • Carbomethoxymethyltriphenylphosphonium bromide
  • (2-Methoxy-2-oxoethyl)triphenylphosphonium bromide
  • Phosphonium, (carboxymethyl)triphenyl-, bromide, methyl ester
  • NSC 136109

Work with [(Methoxycarbonyl)methyl]triphenylphosphonium 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

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.

(Methoxycarbonylmethyl)triphenylphosphonium chloride2181-97-7Salt

Similar compounds

(Ethoxycarbonylmethyl)triphenylphosphonium bromide1530-45-668 % similar Acetonyltriphenylphosphonium bromide2236-01-358 % similar [(Ethoxycarbonyl)methyl]triphenylphosphonium chloride17577-28-555 % similar (3-Carbomethoxy-2-propenyl)triphenylphosphonium bromide2181-98-855 % similar Phenacyltriphenylphosphonium bromide6048-29-954 % similar (2-(tert-Butoxy)-2-oxoethyl)triphenylphosphonium chloride35000-37-454 % similar 4-Carbomethoxybenzyl triphenylphosphonium chloride1253-46-953 % similar Methyl phenylacetate101-41-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(2-Carboxyethyl)triphenylphosphonium bromide51114-94-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook