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4,5-Dichloro-1,2-Phenylenediamine
CAS: 5348-42-5 | C6H6Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5348-42-5
Molecular Formula:
C6H6Cl2N2
Molecular Mass:
177.03 g/mol
Names and Synonyms:
4,5-Dichloro-1,2-Phenylenediamine
1,2-Benzenediamine, 4,5-dichloro-
o-Phenylenediamine, 4,5-dichloro-
4,5-Dichloro-1,2-benzenediamine
1,2-Dichloro-4,5-diaminobenzene
1,2-Diamino-4,5-dichlorobenzene
4,5-Dichloro-1,2-phenylenediamine
4,5-Dichloro-1,2-diaminobenzene
4,5-Dichloro-o-phenylenediamine
2-Amino-4,5-dichloroaniline
1,2-Dichloro-4,5-phenylenediamine
NSC 1577
4,5-Dichlorophenyldiamine
4,5-Dichloro-1,2-diamine
Identifiers:
SMILES:
Nc1cc(Cl)c(Cl)cc1N
InChI:
InChI=1S/C6H6Cl2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2
Key Properties
Melting Point
159-162 °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 | 177.03 g/mol | CAS Common Chemistry |
| 177.034 g/mol | RDKit | |
| 175.990803552 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=C(N)C(N)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H6Cl2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IWFHBRFJOHTIPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-162 °C | CAS Common Chemistry |
| Name | 4,5-Dichloro-1,2-phenylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.1578 | RDKit |
| Molar Refractivity | 45.2868 | RDKit |
