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Barium Thiocyanate
CAS: 2092-17-3 | CHBaNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2092-17-3
Molecular Formula:
CHBaNS
Molecular Mass:
196.42 g/mol
Names and Synonyms:
Barium Thiocyanate
Thiocyanic acid, barium salt (2:1)
Thiocyanic acid, barium salt
Barium thiocyanate
Barium rhodanide
Barium sulfocyanate
Barium sulfocyanide
Barium dithiocyanate
Barium bis(thiocyanate)
Barium isothiocyanate
Barium thiocyanate (Ba(SCN)2)
Barium thiocyanate (Ba(NCS)2)
Identifiers:
SMILES:
N#CS.[Ba]
InChI:
InChI=1S/CHNS.Ba/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.42 g/mol | CAS Common Chemistry |
| 196.421 g/mol | RDKit | |
| 196.888217232 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Barium_thiocyanate | CAS Common Chemistry |
| Canonical SMILES | [Ba].N#CS | CAS Common Chemistry |
| InChI | InChI=1S/CHNS.Ba/c2-1-3;/h3H; | CAS Common Chemistry |
| InChI Key | InChIKey=BAMXWFLXIBBGLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Barium 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 |
