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Molecule
2-Chloro-5-Methyl-1,4-Benzenediamine
CAS: 5307-03-9 · C7H9ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5307-03-9
- Molecular Formula
- C7H9ClN2
- Molecular Mass
- 156.62 g/mol
Identifiers
CAS Registry Number
5307-03-9
SMILES
Cc1cc(N)c(Cl)cc1N
InChI Key
CPCPKQUNFFHAIZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9ClN2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,9-10H2,1H3
Names and Synonyms
- 2-Chloro-5-Methyl-1,4-Benzenediamine Synonym
- 1,4-Benzenediamine, 2-chloro-5-methyl- Synonym
- Toluene-2,5-diamine, 4-chloro- Synonym
- 2-Chloro-5-methyl-1,4-benzenediamine Synonym
- 2,5-Diamino-4-chlorotoluene Synonym
- 5-Chloro-2-methyl-1,4-phenylenediamine Synonym
- 1,4-Diamino-2-methyl-5-chlorobenzene Synonym
- 2-Chloro-5-methyl-p-phenylenediamine Synonym
- 2-Methyl-5-chloro-1,4-diaminobenzene Synonym
- 2-Chloro-5-methyl-1,4-phenylenediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.62 g/mol | CAS Common Chemistry |
| 156.616 g/mol | RDKit | |
| 156.613 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(N)C(=CC1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9ClN2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,9-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CPCPKQUNFFHAIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-methyl-1,4-benzenediamine | 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 | 1.8128199999999999 | RDKit |
| 1.8128 | RDKit | |
| Molar Refractivity | 45.0138 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 156.045425968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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.
External Resources
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MW = 156.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9ClN2.
