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Molecule
5-Chloro-2-Nitro-N-Phenylbenzenamine
CAS: 25781-92-4 · C12H9ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25781-92-4
- Molecular Formula
- C12H9ClN2O2
- Molecular Mass
- 248.67 g/mol
Identifiers
CAS Registry Number
25781-92-4
SMILES
O=[N+]([O-])c1ccc(Cl)cc1Nc1ccccc1
InChI Key
FPKHZBVGKMTUHB-UHFFFAOYSA-N
InChI
InChI=1S/C12H9ClN2O2/c13-9-6-7-12(15(16)17)11(8-9)14-10-4-2-1-3-5-10/h1-8,14H
Names and Synonyms
- 5-Chloro-2-Nitro-N-Phenylbenzenamine Systematic Name
- Benzenamine, 5-chloro-2-nitro-N-phenyl- Synonym
- Diphenylamine, 5-chloro-2-nitro- Synonym
- 5-Chloro-2-nitro-N-phenylbenzenamine Synonym
- 2-Nitro-5-chlorodiphenylamine Synonym
- 5-Chloro-2-nitrodiphenylamine Synonym
- N-(5-Chloro-2-nitrophenyl)phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.67 g/mol | CAS Common Chemistry |
| 248.669 g/mol | RDKit | |
| 248.666 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C=C1NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClN2O2/c13-9-6-7-12(15(16)17)11(8-9)14-10-4-2-1-3-5-10/h1-8,14H | CAS Common Chemistry |
| InChI Key | InChIKey=FPKHZBVGKMTUHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-2-nitro-N-phenylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.17 Ų | RDKit |
| 50.33 Ų | chempirical lib | |
| LogP | 3.9918000000000013 | RDKit |
| 3.9918 | RDKit | |
| Molar Refractivity | 67.83110000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.035255208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 248.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9ClN2O2.
