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Molecule
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
Identifiers
CAS Registry Number
89-63-4
SMILES
Nc1ccc(Cl)cc1[N+](=O)[O-]
InChI Key
PBGKNXWGYQPUJK-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
Names and Synonyms
- 4-Chloro-2-Nitroaniline Synonym
- Benzenamine, 4-chloro-2-nitro- Synonym
- Aniline, 4-chloro-2-nitro- Synonym
- 4-Chloro-2-nitrobenzenamine Synonym
- Azoene Fast Red 3GL Base Synonym
- p-Chloro-o-nitroaniline Synonym
- Daito Red Base 3GL Synonym
- Devol Red F Synonym
- Diazo Fast Red 3GL Synonym
- Fast Red 2NC Base Synonym
- Fast Red 3GL Base Synonym
- Fast Red Base 3JL Synonym
- Fast Red 3GL Special Base Synonym
- Hiltonil Fast Red 3GL Base Synonym
- Kayaku Fast Red 3GL Base Synonym
- Mitsui Red 3GL Base Synonym
- Naphthanil Red 3G Base Synonym
- Naphtoelan Fast Red 3GL Base Synonym
- PCON Synonym
- PCONA Synonym
- Red 3G base Synonym
- Red Base Ciba VI Synonym
- Red Base 3GL Synonym
- Red Base Irga VI Synonym
- Shinnippon Fast Red 3GL Base Synonym
- 4-Chloro-2-nitroaniline Synonym
- 2-Nitro-4-chloroaniline Synonym
- 1-Amino-2-nitro-4-chlorobenzene Synonym
- NSC 3546 Synonym
- (4-Chloro-2-nitrophenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.57 g/mol | CAS Common Chemistry |
| 172.571 g/mol | RDKit | |
| 172.568 g/mol | chempirical lib | |
| 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 |
| 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
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MW = 172.57 g/mol. Edit any field — others recompute live.
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