Back to Search
Molecule
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
Identifiers
CAS Registry Number
769-11-9
SMILES
Nc1c(Cl)cccc1[N+](=O)[O-]
InChI Key
VOTXWUCYIOPNNR-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2
Names and Synonyms
- 2-Chloro-6-Nitrobenzenamine Synonym
- Benzenamine, 2-chloro-6-nitro- Synonym
- Aniline, 2-chloro-6-nitro- Synonym
- 2-Chloro-6-nitrobenzenamine Synonym
- 2-Chloro-6-nitroaniline Synonym
- 6-Chloro-2-nitroaniline Synonym
- NSC 37398 Synonym
- 2-Chloro-6-nitro-phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.57 g/mol | CAS Common Chemistry |
| 172.57099999999997 g/mol | RDKit | |
| 172.571 g/mol | RDKit | |
| 172.568 g/mol | chempirical lib | |
| 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 |
| 64.32 Ų | chempirical lib | |
| LogP | 1.8304 | RDKit |
| Molar Refractivity | 42.518800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.00395508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 172.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClN2O2.
Benzenamine, 5-chloro-2-nitro-
CAS 1635-61-6
4-Pyrimidinecarboxylic acid, 2-chloro-, methyl ester
CAS 149849-94-5
4-Pyridazinecarboxylic Acid, 6-Chloro-, Methyl Ester
CAS 1093860-48-0
Pyridine, 2-chloro-3-methyl-5-nitro-
CAS 22280-56-4
Pyridine, 6-chloro-2-methyl-3-nitro-
CAS 22280-60-0
Pyridine, 2-chloro-4-methyl-5-nitro-
CAS 23056-33-9
