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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
Thiocyanic acid, sodium salt, ion(1-) (1:1)
Scyan
Sodium rhodanate
Sodium thiocyanide
Sodium thiocyanate
Sodium sulfocyanide
Sodium sulfocyanate
Sodium rhodanide
Haimased
Sodium isothiocyanate
Thiocyanic acid, sodium salt
Thiocyanic acid, sodium salt (1:1)
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 |
