chempirical

(3-Carbomethoxy-2-propenyl)triphenylphosphonium bromide

C23H22BrO2PCAS 2181-98-8441.30 g/mol

Open in Covalent MOL file
OOP+Br−
AlkeneEster

Properties

Molecular formula
C23H22BrO2P
Molar mass
441.30 g/mol
Exact mass
440.0541 Da
logP
0.71Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
2181-98-8
SMILES
COC(=O)C=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey
KSTXYAKHACCZSD-UHFFFAOYSA-M
InChI
InChI=1S/C23H22O2P.BrH/c1-25-23(24)18-11-19-26(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;/h2-18H,19H2,1H3;1H/q+1;/p-1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Phosphonium, (4-methoxy-4-oxo-2-buten-1-yl)triphenyl-, bromide (1:1)
  • Phosphonium, (3-carboxyallyl)triphenyl-, bromide, methyl ester
  • Phosphonium, (4-methoxy-4-oxo-2-butenyl)triphenyl-, bromide
  • (3-Carboxyallyl)triphenylphosphonium bromide, methyl ester
  • [3-(Methoxycarbonyl)-2-propenyl]triphenylphosphonium bromide
  • (4-Methoxy-4-oxobut-2-en-1-yl)triphenylphosphonium bromide

Work with (3-Carbomethoxy-2-propenyl)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

[(Methoxycarbonyl)methyl]triphenylphosphonium bromide1779-58-455 % similar Methyl cinnamate103-26-449 % similar 4-Carbomethoxybenzyl triphenylphosphonium chloride1253-46-948 % similar (Methoxycarbonylmethyl)triphenylphosphonium chloride2181-97-744 % similar Acetonyltriphenylphosphonium bromide2236-01-344 % similar Allyltriphenylphosphonium bromide1560-54-944 % similar (But-2-ene-1,4-diyl)bis(triphenylphosphanium) dichloride106423-29-444 % similar (Carboxymethyl)triphenylphosphonium bromide ethyl ester1530-45-643 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook