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N,3-Dimethylaniline
CAS: 696-44-6 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
696-44-6
Molecular Formula:
C8H11N
Molecular Mass:
121.18 g/mol
Names and Synonyms:
N,3-Dimethylaniline
Benzenamine, N,3-dimethyl-
m-Toluidine, N-methyl-
N,3-Dimethylbenzenamine
N-Methyl-m-toluidine
N,3-Dimethylaniline
m,N-Dimethylaniline
N-Methyl-N-(3-methylphenyl)amine
NSC 9396
N-Methyl(3-methylphenyl)amine
N-(3-Methylphenyl)methylamine
N-Methyl-N-(m-tolyl)amine
3-Methyl-N-methylaniline
Methyl(3-methylphenyl)amine
Identifiers:
SMILES:
CNc1cccc(C)c1
InChI:
InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3
Key Properties
Boiling Point
206.5 °C
CAS Common Chemistry
Melting Point
123 °C
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 | 121.18 g/mol | CAS Common Chemistry |
| 121.18299999999998 g/mol | RDKit | |
| 121.08914935199999 g/mol | RDKit | |
| Boiling Point | 206.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=C(C1)C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBGJJTQNZVNEQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123 °C | CAS Common Chemistry |
| Name | N,3-Dimethylaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.03672 | RDKit |
| Molar Refractivity | 40.72570000000001 | RDKit |
