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Molecule
Propanenitrile, 3-(Phosphonooxy)-, Barium Salt (1:1)
CAS: 5015-38-3 · C3H6BaNO4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5015-38-3
- Molecular Formula
- C3H6BaNO4P
- Molecular Mass
- 288.39 g/mol
Identifiers
CAS Registry Number
5015-38-3
SMILES
N#CCCOP(=O)(O)O.[Ba]
InChI Key
JVBZVUCARVJMSX-UHFFFAOYSA-N
InChI
InChI=1S/C3H6NO4P.Ba/c4-2-1-3-8-9(5,6)7;/h1,3H2,(H2,5,6,7);
Names and Synonyms
- Propanenitrile, 3-(Phosphonooxy)-, Barium Salt (1:1) Synonym
- Propanenitrile, 3-(phosphonooxy)-, barium salt (1:1) Synonym
- Hydracrylonitrile, dihydrogen phosphate (ester), barium salt (1:1) Synonym
- Barium β-cyanoethyl phosphate Synonym
- Barium 2-cyanoethyl phosphate Synonym
- 2-Cyanoethyl phosphate barium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.39 g/mol | CAS Common Chemistry |
| 288.90869150199995 g/mol | RDKit | |
| 288.386 g/mol | RDKit | |
| 290.401 g/mol | chempirical lib | |
| 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 |
| 92.35 Ų | chempirical lib | |
| LogP | -0.3714200000000001 | RDKit |
| -0.3714 | RDKit | |
| Molar Refractivity | 33.9801 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 288.386 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 288.39 g/mol. Edit any field — others recompute live.
