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Molecule
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
Identifiers
CAS Registry Number
19406-51-0
SMILES
Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
InChI Key
KQRJATLINVYHEZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3
Names and Synonyms
- 4-Amino-2,6-Dinitrotoluene Systematic Name
- Benzenamine, 4-methyl-3,5-dinitro- Synonym
- p-Toluidine, 3,5-dinitro- Synonym
- 4-Methyl-3,5-dinitrobenzenamine Synonym
- 3,5-Dinitro-4-methylaniline Synonym
- 4-Amino-2,6-dinitrotoluene Synonym
- 2,6-Dinitro-4-aminotoluene Synonym
- 1-Amino-3,5-dinitro-4-methylbenzene Synonym
- 3,5-Dinitro-p-toluidine Synonym
- 4-Methyl-3,5-dinitroaniline Synonym
- NSC 25010 Synonym
- NSC 55353 Synonym
- 4-ADNT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.15 g/mol | CAS Common Chemistry |
| 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 |
| 112.3 Ų | RDKit | |
| 102.62 Ų | chempirical lib | |
| LogP | 1.3936199999999999 | RDKit |
| 1.3936 | RDKit | |
| Molar Refractivity | 48.900200000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 197.043655704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 197.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3O4.
