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2,4-Dinitroaniline
CAS: 97-02-9 | C6H5N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-02-9
Molecular Formula:
C6H5N3O4
Molecular Mass:
183.12 g/mol
Names and Synonyms:
2,4-Dinitroaniline
Benzenamine, 2,4-dinitro-
Aniline, 2,4-dinitro-
2,4-Dinitrobenzenamine
2,4-Dinitroaniline
1-Amino-2,4-dinitrobenzene
NSC 8731
Dinitroaniline
Identifiers:
SMILES:
Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2
Key Properties
Boiling Point
56.7 °C
CAS Common Chemistry
Melting Point
187.5-188 °C
CAS Common Chemistry
Density
1.62 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 183.12 g/mol | CAS Common Chemistry |
| 183.123 g/mol | RDKit | |
| 183.02800564 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.615 g/cm3 @ Temp: 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 |
| LogP | 1.0852 | RDKit |
| Molar Refractivity | 44.163199999999996 | RDKit |
