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Molecule
2,4-Dinitroaniline
CAS: 97-02-9 · C6H5N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-02-9
- Molecular Formula
- C6H5N3O4
- Molecular Mass
- 183.12 g/mol
Identifiers
CAS Registry Number
97-02-9
SMILES
Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
LXQOQPGNCGEELI-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2
Names and Synonyms
- 2,4-Dinitroaniline Systematic Name
- Benzenamine, 2,4-dinitro- Synonym
- Aniline, 2,4-dinitro- Synonym
- 2,4-Dinitrobenzenamine Synonym
- 2,4-Dinitroaniline Synonym
- 1-Amino-2,4-dinitrobenzene Synonym
- NSC 8731 Synonym
- 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 | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.615 g/cm3 @ 14 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4-Dinitroaniline | CAS Common Chemistry |
| Boiling Point | 56.7 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(N)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LXQOQPGNCGEELI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187.5-188 °C | CAS Common Chemistry |
| Name | 2,4-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 | 44.163199999999996 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...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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; density = 1.620 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3O4.
