(1-Ethoxycarbonylethyl)triphenylphosphonium bromide

C23H24BrO2PCAS 30018-16-7443.32 g/mol

Open in Covalent MOL file
OOP+Br−
Ester

Properties

Molecular formula
C23H24BrO2P
Molar mass
443.32 g/mol
Exact mass
442.0697 Da
logP
0.94Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 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
30018-16-7
SMILES
CCOC(=O)C(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey
RSYXORMKBUFAMS-UHFFFAOYSA-M
InChI
InChI=1S/C23H24O2P.BrH/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-19H,3H2,1-2H3;1H/q+1;/p-1

Weigh it out

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Names and synonyms

7 names
  • Phosphonium, (2-ethoxy-1-methyl-2-oxoethyl)triphenyl-, bromide (1:1)
  • Phosphonium, (1-carboxyethyl)triphenyl-, bromide, ethyl ester
  • Phosphonium, (2-ethoxy-1-methyl-2-oxoethyl)triphenyl-, bromide
  • (1-Carboxyethyl)triphenylphosphonium bromide, ethyl ester
  • (2-Ethoxy-1-methyl-2-oxoethyl)triphenylphosphonium bromide
  • (1-Ethoxy-1-oxo-propan-2-yl)triphenylphosphonium bromide
  • (1-Ethoxy-1-oxopropan-2-yl)triphenylphosphonium bromide

Work with (1-Ethoxycarbonylethyl)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

Similar compounds

Methyl 2-(triphenylphosphoranyl)propanoate2689-62-560 % similar (α-Methylphenacyl)triphenylphosphonium bromide2689-63-655 % similar (Ethoxycarbonylmethyl)triphenylphosphonium bromide1530-45-652 % similar Diethyl phenylmalonate83-13-651 % similar Diethyl 2-benzoylmalonate1087-97-449 % similar Ethyl α-chlorobenzeneacetate4773-33-549 % similar 1,3-Diethyl 2-(phenylmethyl)propanedioate607-81-849 % similar (3-(Ethoxycarbonyl)propyl)triphenylphosphonium Bromide50479-11-348 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(4-Carboxybutyl)triphenylphosphonium bromide17814-85-6 [2-(1,3-Dioxolan-2-yl)ethyl]triphenylphosphonium bromide86608-70-0

Elsewhere

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