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5-Chloro-2-Nitroaniline
CAS: 1635-61-6 | C6H5ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1635-61-6
Molecular Formula:
C6H5ClN2O2
Molecular Weight:
172.57099999999997 g/mol
Names and Synonyms:
5-Chloro-2-Nitroaniline
NSC 400866
5-Chloro-2-nitrophenylamine
5-Chloro-2-nitroaniline
5-Chloro-2-nitrobenzenamine
Aniline, 5-chloro-2-nitro-
5-Chlor-2-nitroanilin
2-Amino-4-chloro-1-nitrobenzene
1-Nitro-2-amino-4-chlorobenzene
Benzenamine, 5-chloro-2-nitro-
3-Amino-4-nitrochlorobenzene
2-Amino-4-chloronitrobenzene
2-Nitro-5-chloroaniline
3-Chloro-6-nitroaniline
Identifiers:
SMILES:
Nc1cc(Cl)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 172.57099999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 172.00395508 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 69.16 Ų | RDKit |
| Physical Properties | LogP | 1.8304 | RDKit |
| molecular_mass | 172.57 g/mol | Legacy Database | |
| cas-canonical-smile | O=N(=O)C1=CC=C(Cl)C=C1N | Legacy Database | |
| cas-inchi | InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2 | Legacy Database | |
| cas-inchi-key | InChIKey=ZCWXYZBQDNFULS-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 127.8 °C | Legacy Database | |
| cas-name | 5-Chloro-2-nitroaniline | Legacy Database | |
| Molar | Molar Refractivity | 42.518800000000006 | RDKit |
