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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 Weight:
143.61700000000002 g/mol
Names and Synonyms:
O-Toluidinium Chloride
2-Methylphenylammonium chloride
2-Methylbenzenamine hydrochloride
o-Methylaniline hydrochloride
o-Toluidinium chloride
2-Methylaniline hydrochloride
Benzenamine, 2-methyl-, hydrochloride
o-Toluidine, hydrochloride
Benzenamine, 2-methyl-, hydrochloride (1:1)
Identifiers:
SMILES:
Cc1ccccc1N.Cl
InChI:
InChI=1S/C7H9N.ClH/c1-6-4-2-3-5-7(6)8;/h2-5H,8H2,1H3;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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 143.62 g/mol | Legacy Database |
density | 1.29 g/cm³ | Legacy Database |
cas-boiling-point | 242.2 °C None | Legacy Database |
cas-canonical-smile | Cl.NC=1C=CC=CC1C None | Legacy Database |
cas-density | 1.288 g/cm3 None | Legacy Database |
cas-inchi | InChI=1S/C7H9N.ClH/c1-6-4-2-3-5-7(6)8;/h2-5H,8H2,1H3;1H None | Legacy Database |
cas-inchi-key | InChIKey=OGVXWEOZQMAAIM-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 215 °C None | Legacy Database |
cas-name | o-Toluidinium chloride None | Legacy Database |
LogP | 1.9990200000000002 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 143.61700000000002 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 143.050177 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 42.83940000000002 | RDKit |