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Molecule
2,4′-Dinitrodiphenylamine
CAS: 612-36-2 · C12H9N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 612-36-2
- Molecular Formula
- C12H9N3O4
- Molecular Mass
- 259.22 g/mol
Identifiers
CAS Registry Number
612-36-2
SMILES
O=[N+]([O-])c1ccc(Nc2ccccc2[N+](=O)[O-])cc1
InChI Key
TXJIDOLTOGSNPD-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N3O4/c16-14(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15(18)19/h1-8,13H
Names and Synonyms
- 2,4′-Dinitrodiphenylamine Systematic Name
- Benzenamine, 2-nitro-N-(4-nitrophenyl)- Synonym
- Diphenylamine, 2,4′-dinitro- Synonym
- 2-Nitro-N-(4-nitrophenyl)benzenamine Synonym
- 2,4′-Dinitrodiphenylamine Synonym
- NSC 229367 Synonym
- 2-Nitro-N-(4-nitrophenyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.22 g/mol | CAS Common Chemistry |
| 259.221 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3O4/c16-14(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15(18)19/h1-8,13H | CAS Common Chemistry |
| InChI Key | InChIKey=TXJIDOLTOGSNPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217 °C | CAS Common Chemistry |
| Name | 2,4′-Dinitrodiphenylamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.31 Ų | RDKit |
| 88.63 Ų | chempirical lib | |
| LogP | 3.246600000000001 | RDKit |
| 3.2466 | RDKit | |
| Molar Refractivity | 69.47550000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 259.059305768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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MW = 259.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9N3O4.
