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Molecule
5-Chloro-2-Nitroaniline
CAS: 1635-61-6 · C6H5ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1635-61-6
- Molecular Formula
- C6H5ClN2O2
- Molecular Mass
- 172.57 g/mol
Identifiers
CAS Registry Number
1635-61-6
SMILES
Nc1cc(Cl)ccc1[N+](=O)[O-]
InChI Key
ZCWXYZBQDNFULS-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2
Names and Synonyms
- 5-Chloro-2-Nitroaniline Systematic Name
- Benzenamine, 5-chloro-2-nitro- Synonym
- Aniline, 5-chloro-2-nitro- Synonym
- 5-Chloro-2-nitrobenzenamine Synonym
- 5-Chloro-2-nitroaniline Synonym
- 3-Chloro-6-nitroaniline Synonym
- 2-Amino-4-chloro-1-nitrobenzene Synonym
- 2-Nitro-5-chloroaniline Synonym
- 2-Amino-4-chloronitrobenzene Synonym
- 3-Amino-4-nitrochlorobenzene Synonym
- 5-Chloro-2-nitrophenylamine Synonym
- NSC 400866 Synonym
- 1-Nitro-2-amino-4-chlorobenzene Synonym
- 5-Chlor-2-nitroanilin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.57 g/mol | CAS Common Chemistry |
| 172.57099999999997 g/mol | RDKit | |
| 172.571 g/mol | RDKit | |
| 172.568 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCWXYZBQDNFULS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127.8 °C | CAS Common Chemistry |
| Name | 5-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
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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