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Propanenitrile, 3-(Phosphonooxy)-, Barium Salt (1:1)
CAS: 5015-38-3 | C3H6BaNO4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5015-38-3
Molecular Formula:
C3H6BaNO4P
Molecular Mass:
288.39 g/mol
Names and Synonyms:
Propanenitrile, 3-(Phosphonooxy)-, Barium Salt (1:1)
Propanenitrile, 3-(phosphonooxy)-, barium salt (1:1)
Hydracrylonitrile, dihydrogen phosphate (ester), barium salt (1:1)
Barium β-cyanoethyl phosphate
Barium 2-cyanoethyl phosphate
2-Cyanoethyl phosphate barium salt
Identifiers:
SMILES:
N#CCCOP(=O)(O)O.[Ba]
InChI:
InChI=1S/C3H6NO4P.Ba/c4-2-1-3-8-9(5,6)7;/h1,3H2,(H2,5,6,7);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.39 g/mol | CAS Common Chemistry |
| 288.386 g/mol | RDKit | |
| 288.90869150199995 g/mol | RDKit | |
| Canonical SMILES | [Ba].N#CCCOP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H6NO4P.Ba/c4-2-1-3-8-9(5,6)7;/h1,3H2,(H2,5,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=JVBZVUCARVJMSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanenitrile, 3-(phosphonooxy)-, barium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.55 Ų | RDKit |
| LogP | -0.3714200000000001 | RDKit |
| Molar Refractivity | 33.9801 | RDKit |
