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Molecule
1,1′-Oxybis[4-Nitrobenzene]
CAS: 101-63-3 · C12H8N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-63-3
- Molecular Formula
- C12H8N2O5
- Molecular Mass
- 260.21 g/mol
Identifiers
CAS Registry Number
101-63-3
SMILES
O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChI Key
MWAGUKZCDDRDCS-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2O5/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′-Oxybis[4-Nitrobenzene] Systematic Name
- Benzene, 1,1′-oxybis[4-nitro- Synonym
- Ether, bis(p-nitrophenyl) Synonym
- 1,1′-Oxybis[4-nitrobenzene] Synonym
- Bis(p-nitrophenyl) ether Synonym
- p,p′-Dinitrodiphenyl ether Synonym
- p-Nitrophenyl ether Synonym
- 4,4′-Dinitrodiphenyl oxide Synonym
- Oxybis[4-nitrobenzene] Synonym
- Bis(4-nitrophenyl) ether Synonym
- Di-4-nitrophenyl ether Synonym
- 4,4′-Dinitrodiphenyl ether Synonym
- NSC 8740 Synonym
- 1-Nitro-4-(4-nitrophenoxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.21 g/mol | CAS Common Chemistry |
| 260.205 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC2=CC=C(C=C2)N(=O)=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O5/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=MWAGUKZCDDRDCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C | CAS Common Chemistry |
| Name | 1,1′-Oxybis[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 | 95.51 Ų | RDKit |
| LogP | 3.295300000000002 | RDKit |
| 3.2953 | RDKit | |
| Molar Refractivity | 66.26680000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 260.04332135600004 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 = 260.21 g/mol. Edit any field — others recompute live.
