chempirical

Methyl 2-(triphenylphosphoranyl)propanoate

C22H22O2P+CAS 2689-62-5349.39 g/mol

Open in Covalent MOL file
OOP+
Ester

Properties

Molecular formula
C22H22O2P+
Molar mass
349.39 g/mol
Exact mass
349.1357 Da
logP
3.54Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
2689-62-5
SMILES
CC(C(=O)OC)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
InChIKey
MEWCABWAYWMDNW-UHFFFAOYSA-N
InChI
InChI=1S/C22H22O2P/c1-18(22(23)24-2)25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1

Weigh it out

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

Work with Methyl 2-(triphenylphosphoranyl)propanoate

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

(1-Ethoxycarbonylethyl)triphenylphosphonium bromide30018-16-760 % similar Methyl α-phenylbenzeneacetate3469-00-951 % similar (α-Methylphenacyl)triphenylphosphonium bromide2689-63-651 % similar Methyl (R)-(-)-mandelate20698-91-347 % similar Methyl (2S)-2-hydroxy-2-phenylacetate21210-43-547 % similar (±)-Methyl mandelate4358-87-647 % similar Methyl 2-phenylacetoacetate16648-44-545 % similar Methyl formylphenylacetate5894-79-145 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook