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Molecule
N-(4-Chlorophenyl)-2-Nitrobenzenamine
CAS: 23008-56-2 · C12H9ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23008-56-2
- Molecular Formula
- C12H9ClN2O2
- Molecular Mass
- 248.67 g/mol
Identifiers
CAS Registry Number
23008-56-2
SMILES
O=[N+]([O-])c1ccccc1Nc1ccc(Cl)cc1
InChI Key
RCLKXSIRDRWUGX-UHFFFAOYSA-N
InChI
InChI=1S/C12H9ClN2O2/c13-9-5-7-10(8-6-9)14-11-3-1-2-4-12(11)15(16)17/h1-8,14H
Names and Synonyms
- N-(4-Chlorophenyl)-2-Nitrobenzenamine Common Name
- Benzenamine, N-(4-chlorophenyl)-2-nitro- Synonym
- Diphenylamine, 4′-chloro-2-nitro- Synonym
- Diphenylamine, 4-chloro-2′-nitro- Synonym
- N-(4-Chlorophenyl)-2-nitrobenzenamine Synonym
- 4′-Chloro-2-nitrodiphenylamine Synonym
- 4-Chloro-2′-nitrodiphenylamine Synonym
- 4-Chloro-N-(2-nitrophenyl)benzenamine Synonym
- 2-(4-Chlorophenylamino)-1-nitrobenzene Synonym
- C.I. Disperse Yellow 22 Synonym
- Disperse Yellow 22 Synonym
- C.I. 10336 Synonym
- N-(4-Chlorophenyl)-2-nitroaniline Synonym
- 2-(4-Chlorophenylamino)nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.67 g/mol | CAS Common Chemistry |
| 248.66899999999998 g/mol | RDKit | |
| 248.669 g/mol | RDKit | |
| 248.666 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1NC2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClN2O2/c13-9-5-7-10(8-6-9)14-11-3-1-2-4-12(11)15(16)17/h1-8,14H | CAS Common Chemistry |
| InChI Key | InChIKey=RCLKXSIRDRWUGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C | CAS Common Chemistry |
| Name | N-(4-Chlorophenyl)-2-nitrobenzenamine | 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...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
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.
