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Molecule
2,2′-Dinitrobiphenyl
CAS: 2436-96-6 · C12H8N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2436-96-6
- Molecular Formula
- C12H8N2O4
- Molecular Mass
- 244.21 g/mol
Identifiers
CAS Registry Number
2436-96-6
SMILES
O=[N+]([O-])c1ccccc1-c1ccccc1[N+](=O)[O-]
InChI Key
QAFJHDNFUMKVIE-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H
Names and Synonyms
- 2,2′-Dinitrobiphenyl Synonym
- 1,1′-Biphenyl, 2,2′-dinitro- Synonym
- Biphenyl, 2,2′-dinitro- Synonym
- 2,2′-Dinitro-1,1′-biphenyl Synonym
- 2,2′-Dinitrobiphenyl Synonym
- NSC 13356 Synonym
- 1-Nitro-2-(2-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 | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.50 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 305 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1C=2C=CC=CC2N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=QAFJHDNFUMKVIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126 °C | CAS Common Chemistry |
| Name | 2,2′-Dinitrobiphenyl | 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.
External Resources
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Quick conversion
MW = 244.21 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8N2O4.
