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Molecule
Barium Cyanide
CAS: 542-62-1 · C2BaN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 542-62-1
- Molecular Formula
- C2BaN2
- Molecular Mass
- 189.364 g/mol
Identifiers
CAS Registry Number
542-62-1
SMILES
[Ba].[C]#N.[C]#N
InChI Key
GEJNRCXTDOSRNM-UHFFFAOYSA-N
InChI
InChI=1S/2CN.Ba/c2*1-2;
Names and Synonyms
- Barium Cyanide Common Name
- Barium cyanide (Ba(CN)2) Synonym
- Barium cyanide Synonym
- Barium dicyanide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Barium_cyanide | CAS Common Chemistry |
| Canonical SMILES | N#C[Ba]C#N | CAS Common Chemistry |
| InChI | InChI=1S/2CN.Ba/c2*1-2; | CAS Common Chemistry |
| InChI Key | InChIKey=GEJNRCXTDOSRNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Barium cyanide (Ba(CN)2) | CAS Common Chemistry |
| Molecular Mass | 189.364 g/mol | RDKit |
| 189.9113952 g/mol | RDKit | |
| 193.395 g/mol | chempirical lib | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | -0.18806000000000006 | RDKit |
| -0.1881 | RDKit | |
| Molar Refractivity | 15.69 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.36 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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 = 189.36 g/mol. Edit any field — others recompute live.
