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Molecule
2,6-Dinitroaniline
CAS: 606-22-4 · C6H5N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 606-22-4
- Molecular Formula
- C6H5N3O4
- Molecular Mass
- 183.12 g/mol
Identifiers
CAS Registry Number
606-22-4
SMILES
Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChI Key
QFUSCYRJMXLNRB-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2
Names and Synonyms
- 2,6-Dinitroaniline Synonym
- Benzenamine, 2,6-dinitro- Synonym
- Aniline, 2,6-dinitro- Synonym
- 2,6-Dinitrobenzenamine Synonym
- 2,6-Dinitroaniline Synonym
- 2-Amino-1,3-dinitrobenzene Synonym
- 1-Amino-2,6-dinitrobenzene Synonym
- NSC 93399 Synonym
- 2,6-Dinitro-phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.12 g/mol | CAS Common Chemistry |
| 183.12299999999996 g/mol | RDKit | |
| 183.123 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 |
| 112.3 Ų | RDKit | |
| 102.62 Ų | chempirical lib | |
| LogP | 1.0851999999999997 | RDKit |
| 1.0852 | RDKit | |
| Molar Refractivity | 44.163199999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.02800564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 183.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3O4.
