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4,5-Dichloro-2-Nitrobenzenamine
CAS: 6641-64-1 | C6H4Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6641-64-1
Molecular Formula:
C6H4Cl2N2O2
Molecular Mass:
207.02 g/mol
Names and Synonyms:
4,5-Dichloro-2-Nitrobenzenamine
Benzenamine, 4,5-dichloro-2-nitro-
Aniline, 4,5-dichloro-2-nitro-
4,5-Dichloro-2-nitrobenzenamine
4,5-Dichloro-2-nitroaniline
2-Nitro-4,5-dichloroaniline
3,4-Dichloro-6-nitroaniline
1-Amino-4,5-dichloro-2-nitrobenzene
NSC 17012
Identifiers:
SMILES:
Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
Key Properties
Melting Point
164-166 °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 | 207.02 g/mol | CAS Common Chemistry |
| 207.016 g/mol | RDKit | |
| 205.964982728 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(Cl)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FSGTULQLEVAYRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-166 °C | CAS Common Chemistry |
| Name | 4,5-Dichloro-2-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| LogP | 2.4838000000000005 | RDKit |
| Molar Refractivity | 47.5288 | RDKit |
