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N-Methyl-O-Toluidine
CAS: 611-21-2 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-21-2
Molecular Formula:
C8H11N
Molecular Weight:
121.18299999999998 g/mol
Names and Synonyms:
N-Methyl-O-Toluidine
N-Methyl-N-(o-tolyl)amine
N-(2-Methylphenyl)methylamine
NSC 9395
Methyl(o-tolyl)amine
2-Methyl-N-methylaniline
N-Methyl-2-methylbenzenamine
N-Methyl-2-methylaniline
N-Methyl-o-methylaniline
N,o-Dimethylaniline
o,N-Dimethylaniline
N,2-Dimethylaniline
N-Methyl-o-toluidine
2,N-Dimethylaniline
N,2-Dimethylbenzenamine
o-Toluidine, N-methyl-
Benzenamine, N,2-dimethyl-
Identifiers:
SMILES:
CNc1ccccc1C
InChI:
InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 121.18 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 207.5 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=C(C1)NC)C None | Legacy Database |
| cas-density | 0.9769 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GUAWMXYQZKVRCW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150-151 °C None | Legacy Database |
| cas-name | N-Methyl-o-toluidine None | Legacy Database |
| LogP | 2.03672 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.18299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.08914935199999 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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.72570000000001 | RDKit |
