Back to Search
4-Chloro-3-Nitroaniline
CAS: 635-22-3 | C6H5ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
635-22-3
Molecular Formula:
C6H5ClN2O2
Molecular Mass:
172.57 g/mol
Names and Synonyms:
4-Chloro-3-Nitroaniline
Benzenamine, 4-chloro-3-nitro-
Aniline, 4-chloro-3-nitro-
4-Chloro-3-nitrobenzenamine
4-Chloro-3-nitroaniline
3-Nitro-4-chloroaniline
4-Amino-2-nitrochlorobenzene
NSC 37397
(4-Chloro-3-nitrophenyl)amine
2-Nitro-4-aminochlorobenzene
Identifiers:
SMILES:
Nc1ccc(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
Key Properties
Melting Point
103 °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 |
| 172.57100000000003 g/mol | RDKit | |
| 172.00395508 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(N)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FOHHWGVAOVDVLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-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 |
