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4-Chloro-2-Nitroaniline
CAS: 89-63-4 | C6H5ClN2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
89-63-4
Molecular Formula:
C6H5ClN2O2
Molecular Mass:
172.57 g/mol
Names and Synonyms:
4-Chloro-2-Nitroaniline
Benzenamine, 4-chloro-2-nitro-
Aniline, 4-chloro-2-nitro-
4-Chloro-2-nitrobenzenamine
Azoene Fast Red 3GL Base
p-Chloro-o-nitroaniline
Daito Red Base 3GL
Devol Red F
Diazo Fast Red 3GL
Fast Red 2NC Base
Fast Red 3GL Base
Fast Red Base 3JL
Fast Red 3GL Special Base
Hiltonil Fast Red 3GL Base
Kayaku Fast Red 3GL Base
Mitsui Red 3GL Base
Naphthanil Red 3G Base
Naphtoelan Fast Red 3GL Base
PCON
PCONA
Red 3G base
Red Base Ciba VI
Red Base 3GL
Red Base Irga VI
Shinnippon Fast Red 3GL Base
4-Chloro-2-nitroaniline
2-Nitro-4-chloroaniline
1-Amino-2-nitro-4-chlorobenzene
NSC 3546
(4-Chloro-2-nitrophenyl)amine
Identifiers:
SMILES:
Nc1ccc(Cl)cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
Key Properties
Boiling Point
135-137 °C @ Press: 2 x 10-4 Torr
CAS Common Chemistry
Melting Point
116-117 °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 |
| 172.571 g/mol | RDKit | |
| 172.00395508 g/mol | RDKit | |
| Boiling Point | 135-137 °C @ Press: 2 x 10-4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PBGKNXWGYQPUJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-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 | 1.8304 | RDKit |
| Molar Refractivity | 42.518800000000006 | RDKit |
