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Iron Sulfide (Fes2)
CAS: 12068-85-8 | FeS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12068-85-8
Molecular Formula:
FeS2
Molecular Weight:
119.97900000000001 g/mol
Names and Synonyms:
Iron Sulfide (Fes2)
Iron sulfide (FeS2)
Iron disulfide
Iron disulfide (FeS2)
Ferrous disulfide
Pyrox Red 325
Identifiers:
SMILES:
[Fe].[S].[S]
InChI:
InChI=1S/Fe.2S
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.97900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.87907949999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2939 | RDKit |
| molecular_mass | 119.98 g/mol | Legacy Database |
| density | 4.58 g/cm³ | Legacy Database |
| cas-canonical-smile | S=[Fe]=S None | Legacy Database |
| cas-density | 4.58 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/Fe.2S None | Legacy Database |
| cas-inchi-key | InChIKey=NFMAZVUSKIJEIH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Iron sulfide (FeS2) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 15.182 | RDKit |
