Barium β-cyanoethyl phosphate

C₃H₄BaNO₄PCAS 5015-38-3286.37 g/mol

Open in Covalent MOL file

Nitrile Phosphate

Properties

Molecular formula: C₃H₄BaNO₄P
Molar mass: 286.37 g/mol
Exact mass: 286.8930 Da
logP: -0.37Crippen estimate
Polar surface area: 90.5 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

Identifiers

CAS number

5015-38-3

SMILES

N#CCCOP([O-])([O-])=O.[Ba+2]

InChIKey

JVBZVUCARVJMSX-UHFFFAOYSA-N

InChI

InChI=1S/C3H6NO4P.Ba/c4-2-1-3-8-9(5,6)7;/h1,3H2,(H2,5,6,7);

Weigh it out

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

Names and synonyms

4 names

Propanenitrile, 3-(phosphonooxy)-, barium salt (1:1)
Hydracrylonitrile, dihydrogen phosphate (ester), barium salt (1:1)
Barium 2-cyanoethyl phosphate
2-Cyanoethyl phosphate barium salt

Work with Barium β-cyanoethyl phosphate

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

Barium pyrophosphate13466-21-241 % similar Bis(2-cyanoethyl) ether1656-48-038 % similar 3-Butoxypropanenitrile6959-71-333 % similar Barium ribose 5′-phosphate15673-79-733 % similar 2-Cyanoethyl acrylate106-71-830 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook