Back to Search
2,6-Dinitroaniline
CAS: 606-22-4 | C6H5N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
606-22-4
Molecular Formula:
C6H5N3O4
Molecular Mass:
183.12 g/mol
Names and Synonyms:
2,6-Dinitroaniline
Benzenamine, 2,6-dinitro-
Aniline, 2,6-dinitro-
2,6-Dinitrobenzenamine
2,6-Dinitroaniline
2-Amino-1,3-dinitrobenzene
1-Amino-2,6-dinitrobenzene
NSC 93399
2,6-Dinitro-phenylamine
Identifiers:
SMILES:
Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChI:
InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2
Key Properties
Melting Point
141.5 °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 | 183.12 g/mol | CAS Common Chemistry |
| 183.12299999999996 g/mol | RDKit | |
| 183.02800564 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QFUSCYRJMXLNRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141.5 °C | CAS Common Chemistry |
| Name | 2,6-Dinitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.30000000000001 Ų | RDKit |
| LogP | 1.0851999999999997 | RDKit |
| Molar Refractivity | 44.163199999999996 | RDKit |
