(Ethoxycarbonylmethyl)triphenylphosphonium bromide

C₂₂H₂₂BrO₂PCAS 1530-45-6429.29 g/mol

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Properties

Molecular formula: C₂₂H₂₂BrO₂P
Molar mass: 429.29 g/mol
Exact mass: 428.0541 Da
Melting point: 157 °C
logP: 0.55Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 6

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

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

1530-45-6

SMILES

CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]

InChIKey

VJVZPTPOYCJFNI-UHFFFAOYSA-M

InChI

InChI=1S/C22H22O2P.BrH/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

9 names

Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, bromide (1:1)
Phosphonium, (carboxymethyl)triphenyl-, bromide, ethyl ester
Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, bromide
(Carboxymethyl)triphenylphosphonium bromide ethyl ester
(Carbethoxymethyl)triphenylphosphonium bromide
Ethoxycarbonylmethyltriphenylphosphonium bromide
Carboethoxymethyltriphenylphosphonium bromide
(2-Ethoxy-2-oxoethyl)(triphenyl)phosphonium bromide
NSC 60450

Work with (Ethoxycarbonylmethyl)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.

[(Ethoxycarbonyl)methyl]triphenylphosphonium chloride17577-28-5Salt

Similar compounds

[3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide50479-11-370 % similar [(Methoxycarbonyl)methyl]triphenylphosphonium bromide1779-58-468 % similar Acetonyltriphenylphosphonium bromide2236-01-355 % similar (Methoxycarbonylmethyl)triphenylphosphonium chloride2181-97-755 % similar Ethyl phenylacetate101-97-353 % similar (1-Ethoxycarbonylethyl)triphenylphosphonium bromide30018-16-752 % similar Ethyl 3-phenylpropanoate2021-28-551 % similar Phenacyltriphenylphosphonium bromide6048-29-951 % similar

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

Same formula

(3-Carboxypropyl)(triphenyl)phosphanium bromide17857-14-6 (1,3-Dioxolan-2-ylmethyl)triphenylphosphonium bromide52509-14-5

Elsewhere

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