Back to Search
Molecule
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
Identifiers
CAS Registry Number
961-68-2
SMILES
O=[N+]([O-])c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChI Key
RHTVQEPJVKUMPI-UHFFFAOYSA-N
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
Names and Synonyms
- 2,4-Dinitrodiphenylamine Systematic Name
- Benzenamine, 2,4-dinitro-N-phenyl- Synonym
- Diphenylamine, 2,4-dinitro- Synonym
- 2,4-Dinitro-N-phenylbenzenamine Synonym
- C.I. 10340 Synonym
- Acetoquinone Yellow 5JZ Synonym
- C.I. Disperse Yellow 14 Synonym
- 2,4-Dinitrodiphenylamine Synonym
- Serisol Yellow 2G Synonym
- Supracet Yellow 3G Synonym
- N-(2,4-Dinitrophenyl)aniline Synonym
- o,p-Dinitrodiphenylamine Synonym
- N-Phenyl-2,4-dinitroaniline Synonym
- N-(2,4-Dinitrophenyl)benzenamine Synonym
- NSC 6150 Synonym
- N-(2,4-Dinitrophenyl)-N-phenylamine Synonym
- Disperse yellow 14 Synonym
- (2,4-Dinitro-phenyl)-phenyl-amine Synonym
- 2,4-Dinitro-N-phenylaniline 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(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 |
| 88.63 Ų | chempirical lib | |
| LogP | 3.2466000000000017 | 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
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.
External Resources
Convert
Quick conversion
MW = 259.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9N3O4.
