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4-Chloro-M-Phenylenediamine
CAS: 5131-60-2 | C6H7ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5131-60-2
Molecular Formula:
C6H7ClN2
Molecular Mass:
142.59 g/mol
Names and Synonyms:
4-Chloro-M-Phenylenediamine
NSC 6074
1,3-Benzenediamine, 4-chloro-
m-Phenylenediamine, 4-chloro-
4-Chloro-1,3-benzenediamine
C.I. 76027
4-Chloro-m-phenylenediamine
4-Chloro-1,3-phenylenediamine
1-Chloro-2,4-diaminobenzene
4-Chloro-1,3-diaminobenzene
4-Chloro-3-aminoaniline
3-Amino-4-chloroaniline
2,4-Diaminochlorobenzene
2-Chloro-1,5-phenylenediamine
2,4-Diamino-1-chlorobenzene
Identifiers:
SMILES:
Nc1ccc(Cl)c(N)c1
InChI:
InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2
Key Properties
Melting Point
91 °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 | 142.59 g/mol | CAS Common Chemistry |
| 142.58900000000003 g/mol | RDKit | |
| 142.029775904 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(N)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWUBBMDHSZDNTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | 4-Chloro-m-phenylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 1.5044 | RDKit |
| Molar Refractivity | 40.2768 | RDKit |
