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Benzenamine, 4-Chloro-2-Methyl-, Hydrochloride (1:1)
CAS: 3165-93-3 | C7H9Cl2N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3165-93-3
Molecular Formula:
C7H9Cl2N
Molecular Mass:
178.06 g/mol
Names and Synonyms:
Benzenamine, 4-Chloro-2-Methyl-, Hydrochloride (1:1)
Benzenamine, 4-chloro-2-methyl-, hydrochloride (1:1)
o-Toluidine, 4-chloro-, hydrochloride
Benzenamine, 4-chloro-2-methyl-, hydrochloride
C.I. 37085
Azogene Fast Red TR
Devol Red K
Devol Red TR
Neutrosel Red TRVA
4-Chloro-2-methylaniline hydrochloride
4-Chloro-o-toluidine hydrochloride
4-Chloro-2-methylbenzenamine hydrochloride
p-Chloro-o-toluidine hydrochloride
2-Methyl-4-chloroaniline hydrochloride
Identifiers:
SMILES:
Cc1cc(Cl)ccc1N.Cl
InChI:
InChI=1S/C7H8ClN.ClH/c1-5-4-6(8)2-3-7(5)9;/h2-4H,9H2,1H3;1H
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 | 178.06 g/mol | CAS Common Chemistry |
| 178.06199999999998 g/mol | RDKit | |
| 177.011204648 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=C(N)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClN.ClH/c1-5-4-6(8)2-3-7(5)9;/h2-4H,9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VKYZDCTWJGBFDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, 4-chloro-2-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.6524200000000007 | RDKit |
| Molar Refractivity | 47.84940000000002 | RDKit |
