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Molecule
2-Chloro-4-Nitroaniline
CAS: 121-87-9 · C6H5ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-87-9
- Molecular Formula
- C6H5ClN2O2
- Molecular Mass
- 172.57 g/mol
Identifiers
CAS Registry Number
121-87-9
SMILES
Nc1ccc([N+](=O)[O-])cc1Cl
InChI Key
LOCWBQIWHWIRGN-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2
Names and Synonyms
- 2-Chloro-4-Nitroaniline Synonym
- Benzenamine, 2-chloro-4-nitro- Synonym
- Aniline, 2-chloro-4-nitro- Synonym
- 2-Chloro-4-nitrobenzenamine Synonym
- o-Chloro-p-nitroaniline Synonym
- 2-Chloro-4-nitroaniline Synonym
- OCPNA Synonym
- 1-Amino-2-chloro-4-nitrobenzene Synonym
- 2-Chloro-4-nitrophenylamine Synonym
- 4-Nitro-2-chloroaniline Synonym
- NSC 3548 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 | >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 |
| 64.32 Ų | chempirical lib | |
| LogP | 1.8303999999999998 | RDKit |
| 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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