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Molecule
4-Chloro-1,2-Phenylenediamine
CAS: 95-83-0 · C6H7ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-83-0
- Molecular Formula
- C6H7ClN2
- Molecular Mass
- 142.59 g/mol
Identifiers
CAS Registry Number
95-83-0
SMILES
Nc1ccc(Cl)cc1N
InChI Key
BXIXXXYDDJVHDL-UHFFFAOYSA-N
InChI
InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2
Names and Synonyms
- 4-Chloro-1,2-Phenylenediamine Systematic Name
- 1,2-Benzenediamine, 4-chloro- Synonym
- o-Phenylenediamine, 4-chloro- Synonym
- 4-Chloro-1,2-benzenediamine Synonym
- C.I. 76015 Synonym
- 4-Chloro-1,2-diaminobenzene Synonym
- Ursol Olive 6G Synonym
- 1,2-Diamino-4-chlorobenzene Synonym
- 4-Chloro-o-phenylenediamine Synonym
- 3-Chloro-1,6-phenylenediamine Synonym
- 4-Chloro-1,2-phenylenediamine Synonym
- 2-Amino-4-chloroaniline Synonym
- 3,4-Diamino-1-chlorobenzene Synonym
- 3,4-Diaminochlorobenzene Synonym
- 4-Chloro-2-aminoaniline Synonym
- 2-Amino-5-chloroaniline Synonym
- p-Chloro-o-phenylenediamine Synonym
- 2-Amino-4-chlorobenzenamine Synonym
- 5-Chloro-1,2-phenylenediamine Synonym
- NSC 6157 Synonym
- 4-Chlorophenyldiamine Synonym
- 4-Chlorobenzen-1,2-diamine Synonym
- 4-Chlorophenylenediamine Synonym
- 5-Chlorobenzene-1,2-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.59 g/mol | CAS Common Chemistry |
| 142.589 g/mol | RDKit | |
| 142.586 g/mol | chempirical lib | |
| Boiling Point | 229.3 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(N)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BXIXXXYDDJVHDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | 4-Chloro-1,2-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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 142.029775904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 142.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7ClN2.
