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Bis(2-Nitrophenyl) Disulfide
CAS: 1155-00-6 | C12H8N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1155-00-6
Molecular Formula:
C12H8N2O4S2
Molecular Mass:
308.34 g/mol
Names and Synonyms:
Bis(2-Nitrophenyl) Disulfide
Disulfide, bis(2-nitrophenyl)
Disulfide, bis(o-nitrophenyl)
Bis(2-nitrophenyl) disulfide
Bis(o-nitrophenyl) disulfide
2,2′-Dinitrodiphenyl disulfide
o,o′-Dinitrodiphenyl disulfide
o-Nitrophenyl disulfide
NSC 203
NSC 646126
1-Nitro-2-[(2-nitrophenyl)disulfanyl]benzene
1,2-Bis(2-nitrophenyl)disulfane
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1SSc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C12H8N2O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H
Key Properties
Melting Point
196-197 °C
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 | 308.34 g/mol | CAS Common Chemistry |
| 308.34000000000003 g/mol | RDKit | |
| 307.99254873599995 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1SSC=2C=CC=CC2N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=NXCKJENHTITELM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-197 °C | CAS Common Chemistry |
| Name | Bis(2-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 |
| Molar Refractivity | 77.90680000000003 | RDKit |
