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1,1′-Thiobis[4-Nitrobenzene]
CAS: 1223-31-0 | C12H8N2O4S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1223-31-0
Molecular Formula:
C12H8N2O4S
Molecular Mass:
276.27 g/mol
Names and Synonyms:
1,1′-Thiobis[4-Nitrobenzene]
Benzene, 1,1′-thiobis[4-nitro-
Sulfide, bis(p-nitrophenyl)
1,1′-Thiobis[4-nitrobenzene]
4,4′-Dinitrodiphenyl sulfide
Bis(4-nitrophenyl) sulfide
Bis(p-nitrophenyl) sulfide
p,p′-Dinitrodiphenyl sulfide
4-Nitrophenyl sulfide
1,1′-Thiobis(4-nitrobenzene)
NSC 11350
NSC 629272
1-Nitro-4-(4-nitrophenyl)sulfanylbenzene
1-Nitro-4-[(4-nitrophenyl)sulfanyl]benzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
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
Key Properties
Melting Point
152-154 °C @ Solvent: Acetic acid
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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4
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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 | 276.27 g/mol | CAS Common Chemistry |
| 276.27299999999997 g/mol | RDKit | |
| 276.020477736 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 70.31580000000002 | RDKit |
