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Dimethyl-O-Toluidine
CAS: 609-72-3 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
609-72-3
Molecular Formula:
C9H13N
Molecular Weight:
135.21 g/mol
Names and Synonyms:
Dimethyl-O-Toluidine
NSC 1784
2,N,N-Trimethylaniline
N,N-Dimethyl-o-methylaniline
o-Methyl-N,N-dimethylaniline
2-Methyl-N,N-dimethylaniline
Dimethyl-o-toluidine
o-Methyldimethylaniline
N,N-Dimethyl-2-methylaniline
N,N,2-Trimethylaniline
N,N-Dimethyl-o-toluidine
N,N,2-Trimethylbenzenamine
o-Toluidine, N,N-dimethyl-
Benzenamine, N,N,2-trimethyl-
Identifiers:
SMILES:
Cc1ccccc1N(C)C
InChI:
InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.21 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.104799416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 3.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.06102 | RDKit |
| molecular_mass | 135.21 g/mol | Legacy Database |
| cas-boiling-point | 194.1 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=C(C1)N(C)C)C None | Legacy Database |
| cas-density | 0.9252-0.9261 g/cm3 @ Temp: 20.6 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JDEJGVSZUIJWBM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -60 °C None | Legacy Database |
| cas-name | Dimethyl-o-toluidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.50600000000003 | RDKit |
