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2-Chloro-6-Nitrobenzenamine
CAS: 769-11-9 | C6H5ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
769-11-9
Molecular Formula:
C6H5ClN2O2
Molecular Mass:
172.57 g/mol
Names and Synonyms:
2-Chloro-6-Nitrobenzenamine
Benzenamine, 2-chloro-6-nitro-
Aniline, 2-chloro-6-nitro-
2-Chloro-6-nitrobenzenamine
2-Chloro-6-nitroaniline
6-Chloro-2-nitroaniline
NSC 37398
2-Chloro-6-nitro-phenylamine
Identifiers:
SMILES:
Nc1c(Cl)cccc1[N+](=O)[O-]
InChI:
InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2
Key Properties
Melting Point
74-75 °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 | 172.57 g/mol | CAS Common Chemistry |
| 172.57099999999997 g/mol | RDKit | |
| 172.00395508 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=C(Cl)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VOTXWUCYIOPNNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-75 °C | CAS Common Chemistry |
| Name | 2-Chloro-6-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.8304 | RDKit |
| Molar Refractivity | 42.518800000000006 | RDKit |
