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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 Weight:
99.171 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;
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.171 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.945561012 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.016479999999999995 | RDKit |
| molecular_mass | 99.17 g/mol | Legacy Database |
| density | 1.36 g/cm³ | Legacy Database |
| cas-density | 1.36 g/cm3 @ Temp: 70 °C None | Legacy Database |
| cas-inchi | InChI=1S/CHNS.Ca/c2-1-3;/h3H; None | Legacy Database |
| cas-inchi-key | InChIKey=VILAETKBOMKIOY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Calcium thiocyanate None | Legacy Database |
| cas-canonical-smile | [Ca].N#CS None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.352999999999998 | RDKit |
