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3,4-Dinitroaniline
CAS: 610-41-3 | C6H5N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
610-41-3
Molecular Formula:
C6H5N3O4
Molecular Mass:
183.12 g/mol
Names and Synonyms:
3,4-Dinitroaniline
Benzenamine, 3,4-dinitro-
Aniline, 3,4-dinitro-
3,4-Dinitrobenzenamine
3,4-Dinitroaniline
Identifiers:
SMILES:
Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChI:
InChI=1S/C6H5N3O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H,7H2
Key Properties
Melting Point
153-154 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 | |
| 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 |
| LogP | 1.0852 | RDKit |
| Molar Refractivity | 44.1632 | RDKit |
