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Molecule
Calcium Thiocyanate
CAS: 2092-16-2 · CHCaNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2092-16-2
- Molecular Formula
- CHCaNS
- Molecular Mass
- 99.17 g/mol
Identifiers
CAS Registry Number
2092-16-2
SMILES
N#CS.[Ca]
InChI Key
VILAETKBOMKIOY-UHFFFAOYSA-N
InChI
InChI=1S/CHNS.Ca/c2-1-3;/h3H;
Names and Synonyms
- Calcium Thiocyanate Synonym
- Thiocyanic acid, calcium salt (2:1) Synonym
- Thiocyanic acid, calcium salt Synonym
- Calcium thiocyanate Synonym
- Calcium rhodanate Synonym
- Calcium sulfocyanate Synonym
- Calcium dithiocyanate Synonym
- Thiocyan Synonym
- Calcium diisothiocyanate Synonym
- Calcium thiocyanate (Ca(SCN)2) Synonym
- Calcium thiocyanide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.17 g/mol | CAS Common Chemistry |
| 99.171 g/mol | RDKit | |
| 101.18 g/mol | chempirical lib | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.36 g/cm3 @ 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 |
| 0.0165 | RDKit | |
| Molar Refractivity | 20.352999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 98.945561012 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 99.17 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
