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Molecule
2-Chloro-5-Nitro-1,4-Benzenediamine
CAS: 26196-45-2 · C6H6ClN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26196-45-2
- Molecular Formula
- C6H6ClN3O2
- Molecular Mass
- 187.59 g/mol
Identifiers
CAS Registry Number
26196-45-2
SMILES
Nc1cc([N+](=O)[O-])c(N)cc1Cl
InChI Key
VUNAQOGRLGNALG-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClN3O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,8-9H2
Names and Synonyms
- 2-Chloro-5-Nitro-1,4-Benzenediamine Synonym
- 1,4-Benzenediamine, 2-chloro-5-nitro- Synonym
- p-Phenylenediamine, 2-chloro-5-nitro- Synonym
- 2-Chloro-5-nitro-1,4-benzenediamine Synonym
- 1,4-Diamino-2-nitro-5-chlorobenzene Synonym
- 2-Chloro-4-amino-5-nitroaniline Synonym
- 2,5-Diamino-4-chloronitrobenzene Synonym
- 1,4-Diamino-5-chloro-2-nitrobenzene Synonym
- 5-Chloro-2-nitro-1,4-phenylenediamine Synonym
- 2-Chloro-5-nitro-p-phenylenediamine Synonym
- 1-Amino-2-nitro-5-chloro-4-aminobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.59 g/mol | CAS Common Chemistry |
| 187.586 g/mol | RDKit | |
| 187.583 g/mol | chempirical lib | |
| 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 |
| 95.18 Ų | RDKit | |
| 90.34 Ų | chempirical lib | |
| LogP | 1.4125999999999999 | RDKit |
| 1.4126 | RDKit | |
| Molar Refractivity | 46.931200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 187.014854112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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.
External Resources
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MW = 187.59 g/mol. Edit any field — others recompute live.
