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Molecule
4,4′-Dinitro-1,1′-Biphenyl
CAS: 1528-74-1 · C12H8N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1528-74-1
- Molecular Formula
- C12H8N2O4
- Molecular Mass
- 244.21 g/mol
Identifiers
CAS Registry Number
1528-74-1
SMILES
O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChI Key
BDLNCFCZHNKBGI-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H
Names and Synonyms
- 4,4′-Dinitro-1,1′-Biphenyl Synonym
- 1,1′-Biphenyl, 4,4′-dinitro- Synonym
- Biphenyl, 4,4′-dinitro- Synonym
- 4,4′-Dinitro-1,1′-biphenyl Synonym
- 4,4′-Dinitrobiphenyl Synonym
- 4,4′-Dinitrodiphenyl Synonym
- NSC 8738 Synonym
- 1-Nitro-4-(4-nitrophenyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.21 g/mol | CAS Common Chemistry |
| 244.206 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)C=2C=CC(=CC2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=BDLNCFCZHNKBGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240-243 °C | CAS Common Chemistry |
| Name | 4,4′-Dinitro-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 3.1700000000000017 | RDKit |
| 3.17 | RDKit | |
| Molar Refractivity | 65.18680000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 244.048406736 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 = 244.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8N2O4.
