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O-Toluidinium Chloride
CAS: 636-21-5 | C7H10ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
636-21-5
Molecular Formula:
C7H10ClN
Molecular Mass:
143.62 g/mol
Names and Synonyms:
O-Toluidinium Chloride
Benzenamine, 2-methyl-, hydrochloride (1:1)
o-Toluidine, hydrochloride
Benzenamine, 2-methyl-, hydrochloride
2-Methylaniline hydrochloride
o-Toluidinium chloride
o-Methylaniline hydrochloride
2-Methylbenzenamine hydrochloride
2-Methylphenylammonium chloride
Identifiers:
SMILES:
Cc1ccccc1N.Cl
InChI:
InChI=1S/C7H9N.ClH/c1-6-4-2-3-5-7(6)8;/h2-5H,8H2,1H3;1H
Key Properties
Boiling Point
242.2 °C
CAS Common Chemistry
Melting Point
215 °C
CAS Common Chemistry
Density
1.29 g/cm³
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 | 143.62 g/mol | CAS Common Chemistry |
| 143.61700000000002 g/mol | RDKit | |
| 143.050177 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.288 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 242.2 °C | CAS Common Chemistry |
| Canonical SMILES | Cl.NC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N.ClH/c1-6-4-2-3-5-7(6)8;/h2-5H,8H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OGVXWEOZQMAAIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | o-Toluidinium chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.9990200000000002 | RDKit |
| Molar Refractivity | 42.83940000000002 | RDKit |
