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N1-(4-Chlorophenyl)-1,2-Benzenediamine
CAS: 68817-71-0 | C12H11ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68817-71-0
Molecular Formula:
C12H11ClN2
Molecular Mass:
218.69 g/mol
Names and Synonyms:
N1-(4-Chlorophenyl)-1,2-Benzenediamine
1,2-Benzenediamine, N1-(4-chlorophenyl)-
1,2-Benzenediamine, N-(4-chlorophenyl)-
N1-(4-Chlorophenyl)-1,2-benzenediamine
N-(p-Chlorophenyl)-o-phenylenediamine
N-(4-Chlorophenyl)-1,2-phenylenediamine
N-(4-Chlorophenyl)benzene-1,2-diamine
1-N-(4-Chlorophenyl)benzene-1,2-diamine
1,2-Benzenediamine N1-(4-chlorophenyl)-
2-N-(4-Chlorophenyl)benzene-1,2-diamine
Identifiers:
SMILES:
Nc1ccccc1Nc1ccc(Cl)cc1
InChI:
InChI=1S/C12H11ClN2/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8,15H,14H2
Key Properties
Melting Point
120-121 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.69 g/mol | CAS Common Chemistry |
| 218.687 g/mol | RDKit | |
| 218.061076032 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1)NC=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H11ClN2/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8,15H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WEUBIWJPIRTWDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-121 °C | CAS Common Chemistry |
| Name | N1-(4-Chlorophenyl)-1,2-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 3.6658000000000017 | RDKit |
| Molar Refractivity | 65.58910000000002 | RDKit |
