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6-Chloro-2,4-Dinitroaniline
CAS: 3531-19-9 | C6H4ClN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3531-19-9
Molecular Formula:
C6H4ClN3O4
Molecular Mass:
217.57 g/mol
Names and Synonyms:
6-Chloro-2,4-Dinitroaniline
Benzenamine, 2-chloro-4,6-dinitro-
Aniline, 2-chloro-4,6-dinitro-
2-Chloro-4,6-dinitrobenzenamine
2-Chloro-4,6-dinitroaniline
6-Chloro-2,4-dinitroaniline
2,4-Dinitro-6-chloroaniline
Identifiers:
SMILES:
Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
Key Properties
Melting Point
157 °C
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 | 217.57 g/mol | CAS Common Chemistry |
| 217.56799999999998 g/mol | RDKit | |
| 216.989033288 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(N)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LHRIICYSGQGXSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | 6-Chloro-2,4-dinitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.7386 | RDKit |
| Molar Refractivity | 49.173199999999994 | RDKit |
