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2,4-Dinitrodiphenylamine
CAS: 961-68-2 | C12H9N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
961-68-2
Molecular Formula:
C12H9N3O4
Molecular Mass:
259.22 g/mol
Names and Synonyms:
2,4-Dinitrodiphenylamine
Benzenamine, 2,4-dinitro-N-phenyl-
Diphenylamine, 2,4-dinitro-
2,4-Dinitro-N-phenylbenzenamine
C.I. 10340
Acetoquinone Yellow 5JZ
C.I. Disperse Yellow 14
2,4-Dinitrodiphenylamine
Serisol Yellow 2G
Supracet Yellow 3G
N-(2,4-Dinitrophenyl)aniline
o,p-Dinitrodiphenylamine
N-Phenyl-2,4-dinitroaniline
N-(2,4-Dinitrophenyl)benzenamine
NSC 6150
N-(2,4-Dinitrophenyl)-N-phenylamine
Disperse yellow 14
(2,4-Dinitro-phenyl)-phenyl-amine
2,4-Dinitro-N-phenylaniline
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChI:
InChI=1S/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13H
Key Properties
Melting Point
159 °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(NC=2C=CC=CC2)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13H | CAS Common Chemistry |
| InChI Key | InChIKey=RHTVQEPJVKUMPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159 °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 | 3.2466000000000017 | RDKit |
| Molar Refractivity | 69.47550000000001 | RDKit |
