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Molecule
Bis(3-Nitrophenyl) Disulfide
CAS: 537-91-7 · C12H8N2O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 537-91-7
- Molecular Formula
- C12H8N2O4S2
- Molecular Mass
- 308.34 g/mol
Identifiers
CAS Registry Number
537-91-7
SMILES
O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
InChI Key
ODOFDWDUSSFUMN-UHFFFAOYSA-N
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
Names and Synonyms
- Bis(3-Nitrophenyl) Disulfide Synonym
- Disulfide, bis(3-nitrophenyl) Synonym
- Disulfide, bis(m-nitrophenyl) Synonym
- Bis(3-nitrophenyl) disulfide Synonym
- m,m′-Dinitrodiphenyl disulfide Synonym
- Megasul Synonym
- Nitrophenide Synonym
- NP Synonym
- Bis(m-nitrophenyl) disulfide Synonym
- Hinagen Synonym
- 3,3′-Dinitrodiphenyl disulfide Synonym
- NSC 677441 Synonym
- NSC 42172 Synonym
- NSC 655043 Synonym
- NSC 66160 Synonym
- 1-Nitro-3-[(3-nitrophenyl)disulfanyl]benzene 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)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 |
| 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 | 307.99254873599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 308.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8N2O4S2.
