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2,4′-Dinitrodiphenylamine
CAS: 612-36-2 | C12H9N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
612-36-2
Molecular Formula:
C12H9N3O4
Molecular Mass:
259.22 g/mol
Names and Synonyms:
2,4′-Dinitrodiphenylamine
Benzenamine, 2-nitro-N-(4-nitrophenyl)-
Diphenylamine, 2,4′-dinitro-
2-Nitro-N-(4-nitrophenyl)benzenamine
2,4′-Dinitrodiphenylamine
NSC 229367
2-Nitro-N-(4-nitrophenyl)aniline
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Nc2ccccc2[N+](=O)[O-])cc1
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
Key Properties
Melting Point
217 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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 | 259.22 g/mol | CAS Common Chemistry |
| 259.221 g/mol | RDKit | |
| 259.059305768 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 |
| LogP | 3.246600000000001 | RDKit |
| Molar Refractivity | 69.47550000000001 | RDKit |
