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Calcium Thiocyanate
CAS: 2092-16-2 | CHCaNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2092-16-2
Molecular Formula:
CHCaNS
Molecular Mass:
99.17 g/mol
Names and Synonyms:
Calcium Thiocyanate
Thiocyanic acid, calcium salt (2:1)
Thiocyanic acid, calcium salt
Calcium thiocyanate
Calcium rhodanate
Calcium sulfocyanate
Calcium dithiocyanate
Thiocyan
Calcium diisothiocyanate
Calcium thiocyanate (Ca(SCN)2)
Calcium thiocyanide
Identifiers:
SMILES:
N#CS.[Ca]
InChI:
InChI=1S/CHNS.Ca/c2-1-3;/h3H;
Key Properties
Density
1.36 g/cm³
CAS Common Chemistry
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 | 99.17 g/mol | CAS Common Chemistry |
| 99.171 g/mol | RDKit | |
| 98.945561012 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.36 g/cm3 @ Temp: 70 °C | CAS Common Chemistry | |
| Canonical SMILES | [Ca].N#CS | CAS Common Chemistry |
| InChI | InChI=1S/CHNS.Ca/c2-1-3;/h3H; | CAS Common Chemistry |
| InChI Key | InChIKey=VILAETKBOMKIOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 0.016479999999999995 | RDKit |
| Molar Refractivity | 20.352999999999998 | RDKit |
