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Ammonium Thiocyanate
CAS: 1762-95-4 | CH4N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1762-95-4
Molecular Formula:
CH4N2S
Molecular Mass:
76.12 g/mol
Names and Synonyms:
Ammonium Thiocyanate
Thiocyanic acid, ammonium salt (1:1)
Thiocyanic acid, ammonium salt
Ammonium isothiocyanate
Ammonium sulfocyanate
Ammonium thiocyanate
Ammonium rhodanate
Rhodanid
Ammonium cyanide sulfide (NH4CNS)
Identifiers:
SMILES:
N.N#CS
InChI:
InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3
Key Properties
Boiling Point
40 °C (approx)
CAS Common Chemistry
Melting Point
149.6 °C
CAS Common Chemistry
Density
1.31 g/cm³
CAS Common Chemistry
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 | 76.12 g/mol | CAS Common Chemistry |
| 76.12399999999998 g/mol | RDKit | |
| 76.009519128 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3057 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ammonium_thiocyanate | CAS Common Chemistry |
| Boiling Point | 40 °C (approx) | CAS Common Chemistry |
| Canonical SMILES | N#CS.N | CAS Common Chemistry |
| InChI | InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SOIFLUNRINLCBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149.6 °C | CAS Common Chemistry |
| Name | Ammonium thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.79 Ų | RDKit |
| LogP | 0.5592799999999998 | RDKit |
| Molar Refractivity | 19.621100000000006 | RDKit |
