Back to Search
Molecule
Bis(4-Nitrophenyl) Disulfide
CAS: 100-32-3 · C12H8N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-32-3
- Molecular Formula
- C12H8N2O4S2
- Molecular Mass
- 308.34 g/mol
Identifiers
CAS Registry Number
100-32-3
SMILES
O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1
InChI Key
KWGZRLZJBLEVFZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2O4S2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h1-8H
Names and Synonyms
- Bis(4-Nitrophenyl) Disulfide Common Name
- Disulfide, bis(4-nitrophenyl) Synonym
- Disulfide, bis(p-nitrophenyl) Synonym
- Bis(4-nitrophenyl) disulfide Synonym
- Bis(p-nitrophenyl) disulfide Synonym
- p-Nitrophenyl disulfide Synonym
- p,p′-Dinitrodiphenyl disulfide Synonym
- 4,4′-Dinitrodiphenyl disulfide Synonym
- Di-4-nitrophenyl disulfide Synonym
- Di(p-nitrophenyl) disulfide Synonym
- NSC 677446 Synonym
- NSC 4566 Synonym
- Bis(p-nitrophenyl)disulfide Synonym
- 1-Nitro-4-[(4-nitrophenyl)disulfanyl]benzene Synonym
- 1,2-Bis(4-nitrophenyl)disulfane Synonym
- 1,1′-dithiobis(4-nitrobenzene) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.34 g/mol | CAS Common Chemistry |
| 308.34000000000003 g/mol | RDKit | |
| 310.219 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(SSC2=CC=C(C=C2)N(=O)=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O4S2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=KWGZRLZJBLEVFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | Bis(4-nitrophenyl) disulfide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 4.302400000000002 | RDKit |
| 4.3024 | RDKit | |
| Molar Refractivity | 77.90680000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 307.992548736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 308.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8N2O4S2.
