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Bis(3-Nitrophenyl) Disulfide
CAS: 537-91-7 | C12H8N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
537-91-7
Molecular Formula:
C12H8N2O4S2
Molecular Mass:
308.34 g/mol
Names and Synonyms:
Bis(3-Nitrophenyl) Disulfide
Disulfide, bis(3-nitrophenyl)
Disulfide, bis(m-nitrophenyl)
Bis(3-nitrophenyl) disulfide
m,m′-Dinitrodiphenyl disulfide
Megasul
Nitrophenide
NP
Bis(m-nitrophenyl) disulfide
Hinagen
3,3′-Dinitrodiphenyl disulfide
NSC 677441
NSC 42172
NSC 655043
NSC 66160
1-Nitro-3-[(3-nitrophenyl)disulfanyl]benzene
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
InChI:
InChI=1S/C12H8N2O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H
Key Properties
Melting Point
84 °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=C(SSC2=CC=CC(=C2)N(=O)=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=ODOFDWDUSSFUMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | Bis(3-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 | 77.90680000000002 | RDKit |
