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2-Chloro-5-Nitro-1,4-Benzenediamine
CAS: 26196-45-2 | C6H6ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26196-45-2
Molecular Formula:
C6H6ClN3O2
Molecular Mass:
187.59 g/mol
Names and Synonyms:
2-Chloro-5-Nitro-1,4-Benzenediamine
1,4-Benzenediamine, 2-chloro-5-nitro-
p-Phenylenediamine, 2-chloro-5-nitro-
2-Chloro-5-nitro-1,4-benzenediamine
1,4-Diamino-2-nitro-5-chlorobenzene
2-Chloro-4-amino-5-nitroaniline
2,5-Diamino-4-chloronitrobenzene
1,4-Diamino-5-chloro-2-nitrobenzene
5-Chloro-2-nitro-1,4-phenylenediamine
2-Chloro-5-nitro-p-phenylenediamine
1-Amino-2-nitro-5-chloro-4-aminobenzene
Identifiers:
SMILES:
Nc1cc([N+](=O)[O-])c(N)cc1Cl
InChI:
InChI=1S/C6H6ClN3O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,8-9H2
Key Properties
Melting Point
156-157 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 187.59 g/mol | CAS Common Chemistry |
| 187.586 g/mol | RDKit | |
| 187.014854112 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(N)=C(Cl)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClN3O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VUNAQOGRLGNALG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-nitro-1,4-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.17999999999999 Ų | RDKit |
| LogP | 1.4125999999999999 | RDKit |
| Molar Refractivity | 46.931200000000004 | RDKit |
