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Molecule
1,1′-Thiobis[4-Nitrobenzene]
CAS: 1223-31-0 · C12H8N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1223-31-0
- Molecular Formula
- C12H8N2O4S
- Molecular Mass
- 276.27 g/mol
Identifiers
CAS Registry Number
1223-31-0
SMILES
O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChI Key
ZZTJMQPRKBNGNX-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
Names and Synonyms
- 1,1′-Thiobis[4-Nitrobenzene] Synonym
- Benzene, 1,1′-thiobis[4-nitro- Synonym
- Sulfide, bis(p-nitrophenyl) Synonym
- 1,1′-Thiobis[4-nitrobenzene] Synonym
- 4,4′-Dinitrodiphenyl sulfide Synonym
- Bis(4-nitrophenyl) sulfide Synonym
- Bis(p-nitrophenyl) sulfide Synonym
- p,p′-Dinitrodiphenyl sulfide Synonym
- 4-Nitrophenyl sulfide Synonym
- 1,1′-Thiobis(4-nitrobenzene) Synonym
- NSC 11350 Synonym
- NSC 629272 Synonym
- 1-Nitro-4-(4-nitrophenyl)sulfanylbenzene Synonym
- 1-Nitro-4-[(4-nitrophenyl)sulfanyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.27 g/mol | CAS Common Chemistry |
| 276.27299999999997 g/mol | RDKit | |
| 276.273 g/mol | RDKit | |
| 278.159 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(SC2=CC=C(C=C2)N(=O)=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=ZZTJMQPRKBNGNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-154 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 1,1′-Thiobis[4-nitrobenzene] | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 3.654200000000002 | RDKit |
| 3.6542 | RDKit | |
| Molar Refractivity | 70.31580000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 276.020477736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 276.27 g/mol. Edit any field — others recompute live.
