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Molecule
3,4-Dinitroaniline
CAS: 610-41-3 · C6H5N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 610-41-3
- Molecular Formula
- C6H5N3O4
- Molecular Mass
- 183.12 g/mol
Identifiers
CAS Registry Number
610-41-3
SMILES
Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChI Key
IPZPZSUDOPUDPM-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H,7H2
Names and Synonyms
- 3,4-Dinitroaniline Systematic Name
- Benzenamine, 3,4-dinitro- Synonym
- Aniline, 3,4-dinitro- Synonym
- 3,4-Dinitrobenzenamine Synonym
- 3,4-Dinitroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.12 g/mol | CAS Common Chemistry |
| 183.123 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(N)C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IPZPZSUDOPUDPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3,4-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 | 1.0852 | RDKit |
| Molar Refractivity | 44.1632 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...
10 ppm
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8
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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
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MW = 183.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3O4.
