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Molecule
4,5-Dichloro-1,2-Phenylenediamine
CAS: 5348-42-5 · C6H6Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5348-42-5
- Molecular Formula
- C6H6Cl2N2
- Molecular Mass
- 177.03 g/mol
Identifiers
CAS Registry Number
5348-42-5
SMILES
Nc1cc(Cl)c(Cl)cc1N
InChI Key
IWFHBRFJOHTIPU-UHFFFAOYSA-N
InChI
InChI=1S/C6H6Cl2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2
Names and Synonyms
- 4,5-Dichloro-1,2-Phenylenediamine Synonym
- 1,2-Benzenediamine, 4,5-dichloro- Synonym
- o-Phenylenediamine, 4,5-dichloro- Synonym
- 4,5-Dichloro-1,2-benzenediamine Synonym
- 1,2-Dichloro-4,5-diaminobenzene Synonym
- 1,2-Diamino-4,5-dichlorobenzene Synonym
- 4,5-Dichloro-1,2-phenylenediamine Synonym
- 4,5-Dichloro-1,2-diaminobenzene Synonym
- 4,5-Dichloro-o-phenylenediamine Synonym
- 2-Amino-4,5-dichloroaniline Synonym
- 1,2-Dichloro-4,5-phenylenediamine Synonym
- NSC 1577 Synonym
- 4,5-Dichlorophenyldiamine Synonym
- 4,5-Dichloro-1,2-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.03 g/mol | CAS Common Chemistry |
| 177.034 g/mol | RDKit | |
| 177.028 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.990803552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 177.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6Cl2N2.
