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Sodium Thiocyanate
CAS: 540-72-7 | CHNNaS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
540-72-7
Molecular Formula:
CHNNaS
Molecular Weight:
82.083 g/mol
Names and Synonyms:
Sodium Thiocyanate
Common Name
Thiocyanic acid, sodium salt, ion(1-) (1:1)
Synonym
Scyan
Synonym
Sodium rhodanate
Synonym
Sodium thiocyanide
Synonym
Sodium thiocyanate
Synonym
Sodium sulfocyanide
Synonym
Sodium sulfocyanate
Synonym
Sodium rhodanide
Synonym
Haimased
Synonym
Sodium isothiocyanate
Synonym
Thiocyanic acid, sodium salt
Synonym
Thiocyanic acid, sodium salt (1:1)
Synonym
Identifiers:
SMILES:
N#CS.[Na]
InChI:
InChI=1S/CHNS.Na/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 82.08 g/mol | Legacy Database |
| density | 1.70 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sodium_thiocyanate None | Legacy Database |
| cas-canonical-smile | [Na].N#CS None | Legacy Database |
| cas-density | 1.7 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/CHNS.Na/c2-1-3;/h3H; None | Legacy Database |
| cas-inchi-key | InChIKey=UCPNVURWWCDTEA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 300 °C None | Legacy Database |
| cas-name | Sodium thiocyanate None | Legacy Database |
| wikipedia-name | Sodium thiocyanate None | Legacy Database |
| LogP | 0.016479999999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 82.083 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 81.972739312 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.352999999999998 | RDKit |