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Molecule
Calcium Cyanide
CAS: 592-01-8 · C2CaN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 592-01-8
- Molecular Formula
- C2CaN2
- Molecular Mass
- 92.11 g/mol
Identifiers
CAS Registry Number
592-01-8
SMILES
[C]#N.[C]#N.[Ca]
InChI Key
OEYMAKISKGNYAV-UHFFFAOYSA-N
InChI
InChI=1S/2CN.Ca/c2*1-2;
Names and Synonyms
- Calcium Cyanide Synonym
- Calcium cyanide (Ca(CN)2) Synonym
- Calcium cyanide Synonym
- Cyanogas Synonym
- Calcid Synonym
- Calcyan Synonym
- NSC 74784 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.11 g/mol | CAS Common Chemistry |
| 92.114 g/mol | RDKit | |
| 96.146 g/mol | chempirical lib | |
| Density | 1.80 g/cm³ | CAS Common Chemistry |
| 1.8 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_cyanide | CAS Common Chemistry |
| Canonical SMILES | N#C[Ca]C#N | CAS Common Chemistry |
| InChI | InChI=1S/2CN.Ca/c2*1-2; | CAS Common Chemistry |
| InChI Key | InChIKey=OEYMAKISKGNYAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1300 °C (sublm) | CAS Common Chemistry |
| Name | Calcium cyanide | CAS Common Chemistry |
| 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 | -0.18806000000000003 | 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 | 91.96873898 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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Quick conversion
MW = 92.11 g/mol; density = 1.800 g/mL. Edit any field — others recompute live.
