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2-Chloro-5-Methyl-1,4-Benzenediamine
CAS: 5307-03-9 | C7H9ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5307-03-9
Molecular Formula:
C7H9ClN2
Molecular Mass:
156.62 g/mol
Names and Synonyms:
2-Chloro-5-Methyl-1,4-Benzenediamine
1,4-Benzenediamine, 2-chloro-5-methyl-
Toluene-2,5-diamine, 4-chloro-
2-Chloro-5-methyl-1,4-benzenediamine
2,5-Diamino-4-chlorotoluene
5-Chloro-2-methyl-1,4-phenylenediamine
1,4-Diamino-2-methyl-5-chlorobenzene
2-Chloro-5-methyl-p-phenylenediamine
2-Methyl-5-chloro-1,4-diaminobenzene
2-Chloro-5-methyl-1,4-phenylenediamine
Identifiers:
SMILES:
Cc1cc(N)c(Cl)cc1N
InChI:
InChI=1S/C7H9ClN2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,9-10H2,1H3
Key Properties
Melting Point
145-146 °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 | 156.62 g/mol | CAS Common Chemistry |
| 156.616 g/mol | RDKit | |
| 156.045425968 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 45.0138 | RDKit |
