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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 Mass:
119.98 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
Key Properties
Density
4.58 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 | 119.98 g/mol | CAS Common Chemistry |
| 119.97900000000001 g/mol | RDKit | |
| 119.87907949999999 g/mol | RDKit | |
| Density | 4.58 g/cm³ | CAS Common Chemistry |
| 4.58 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Canonical SMILES | S=[Fe]=S | CAS Common Chemistry |
| InChI | InChI=1S/Fe.2S | CAS Common Chemistry |
| InChI Key | InChIKey=NFMAZVUSKIJEIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iron sulfide (FeS2) | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.2939 | RDKit |
| Molar Refractivity | 15.182 | RDKit |
