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Benzenamine, 2,6-Dimethyl-, Hydrochloride (1:1)
CAS: 21436-98-6 | C8H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21436-98-6
Molecular Formula:
C8H12ClN
Molecular Mass:
157.64 g/mol
Names and Synonyms:
Benzenamine, 2,6-Dimethyl-, Hydrochloride (1:1)
Benzenamine, 2,6-dimethyl-, hydrochloride (1:1)
2,6-Xylidine, hydrochloride
Benzenamine, 2,6-dimethyl-, hydrochloride
2,6-Dimethylaniline hydrochloride
2,6-Dimethylbenzenamine hydrochloride
Identifiers:
SMILES:
Cc1cccc(C)c1N.Cl
InChI:
InChI=1S/C8H11N.ClH/c1-6-4-3-5-7(2)8(6)9;/h3-5H,9H2,1-2H3;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 | 157.64 g/mol | CAS Common Chemistry |
| 157.64400000000003 g/mol | RDKit | |
| 157.065827064 g/mol | RDKit | |
| Canonical SMILES | Cl.NC=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N.ClH/c1-6-4-3-5-7(2)8(6)9;/h3-5H,9H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QNWMFJDRMZWZNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, 2,6-dimethyl-, 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 | 2.30744 | RDKit |
| Molar Refractivity | 47.57640000000002 | RDKit |
