Back to Search
2-Chloro-4-Nitroaniline
CAS: 121-87-9 | C6H5ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-87-9
Molecular Formula:
C6H5ClN2O2
Molecular Mass:
172.57 g/mol
Names and Synonyms:
2-Chloro-4-Nitroaniline
Benzenamine, 2-chloro-4-nitro-
Aniline, 2-chloro-4-nitro-
2-Chloro-4-nitrobenzenamine
o-Chloro-p-nitroaniline
2-Chloro-4-nitroaniline
OCPNA
1-Amino-2-chloro-4-nitrobenzene
2-Chloro-4-nitrophenylamine
4-Nitro-2-chloroaniline
NSC 3548
Identifiers:
SMILES:
Nc1ccc([N+](=O)[O-])cc1Cl
InChI:
InChI=1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2
Key Properties
Boiling Point
>200 °C
CAS Common Chemistry
Melting Point
108 °C
CAS Common Chemistry
Density
<1 g/cm3
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 |
| 172.571 g/mol | RDKit | |
| 172.00395508 g/mol | RDKit | |
| Boiling Point | >200 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(N)C(Cl)=C1 | CAS Common Chemistry |
| Density | <1 g/cm3 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LOCWBQIWHWIRGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-nitroaniline | 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 | 1.8303999999999998 | RDKit |
| Molar Refractivity | 42.518800000000006 | RDKit |
