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4-Amino-2,6-Dinitrotoluene
CAS: 19406-51-0 | C7H7N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19406-51-0
Molecular Formula:
C7H7N3O4
Molecular Mass:
197.15 g/mol
Names and Synonyms:
4-Amino-2,6-Dinitrotoluene
Benzenamine, 4-methyl-3,5-dinitro-
p-Toluidine, 3,5-dinitro-
4-Methyl-3,5-dinitrobenzenamine
3,5-Dinitro-4-methylaniline
4-Amino-2,6-dinitrotoluene
2,6-Dinitro-4-aminotoluene
1-Amino-3,5-dinitro-4-methylbenzene
3,5-Dinitro-p-toluidine
4-Methyl-3,5-dinitroaniline
NSC 25010
NSC 55353
4-ADNT
Identifiers:
SMILES:
Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3
Key Properties
Melting Point
171 °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 | 197.15 g/mol | CAS Common Chemistry |
| 197.043655704 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(N)=CC(=C1C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KQRJATLINVYHEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171 °C | CAS Common Chemistry |
| Name | 4-Amino-2,6-dinitrotoluene | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.3936199999999999 | RDKit |
| Molar Refractivity | 48.900200000000005 | RDKit |
