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Copper(I) Thiocyanate
CAS: 1111-67-7 | CHCuNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1111-67-7
Molecular Formula:
CHCuNS
Molecular Mass:
122.64 g/mol
Names and Synonyms:
Copper(I) Thiocyanate
Thiocyanic acid, copper(1+) salt (1:1)
Thiocyanic acid, copper(1+) salt
Copper thiocyanate
Cuprous thiocyanate
Copper thiocyanate (Cu(NCS))
Copper monothiocyanate
Copper(1+) thiocyanate
Cuprous thiocyanate (CuCNS)
Copper thiocyanate (CuCNS)
Copper(I) thiocyanate
Copper(I) thiocyanide
CuSCN
Identifiers:
SMILES:
N#CS.[Cu]
InChI:
InChI=1S/CHNS.Cu/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 | 122.64 g/mol | CAS Common Chemistry |
| 122.63900000000001 g/mol | RDKit | |
| 121.912567532 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Copper(I)_thiocyanate | CAS Common Chemistry |
| Canonical SMILES | [Cu].N#CS | CAS Common Chemistry |
| InChI | InChI=1S/CHNS.Cu/c2-1-3;/h3H; | CAS Common Chemistry |
| InChI Key | InChIKey=WEKJRGBVEBCTRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cuprous thiocyanate | CAS Common Chemistry |
| Copper(I) 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 | 0.3947800000000001 | RDKit |
| Molar Refractivity | 14.599 | RDKit |
