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Calcyan
CAS: 592-01-8 | C2CaN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
592-01-8
Molecular Formula:
C2CaN2
Molecular Weight:
92.114 g/mol
Names and Synonyms:
Calcyan
Synonym
Calcium Cyanide
Synonym
Calcium cyanide (Ca(CN)2)
Synonym
Calcium cyanide
Synonym
Cyanogas
Synonym
Calcid
Synonym
NSC 74784
Synonym
Identifiers:
SMILES:
[C]#N.[C]#N.[Ca]
InChI:
InChI=1S/2CN.Ca/c2*1-2;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 92.11 g/mol | Legacy Database |
| density | 1.80 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Calcium_cyanide None | Legacy Database |
| cas-canonical-smile | N#C[Ca]C#N None | Legacy Database |
| cas-density | 1.8 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/2CN.Ca/c2*1-2; None | Legacy Database |
| cas-inchi-key | InChIKey=OEYMAKISKGNYAV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 1300 °C (sublm) None | Legacy Database |
| cas-name | Calcium cyanide None | Legacy Database |
| wikipedia-name | Calcium cyanide None | Legacy Database |
| LogP | -0.18806000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 92.114 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 91.96873898 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 47.58 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 15.69 | RDKit |