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N-Methylaniline
CAS: 100-61-8 | C7H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-61-8
Molecular Formula:
C7H9N
Molecular Mass:
107.16 g/mol
Names and Synonyms:
N-Methylaniline
Benzenamine, N-methyl-
Aniline, N-methyl-
N-Methylbenzenamine
Anilinomethane
N-Methylaniline
Methylaniline
(Methylamino)benzene
N-Methylphenylamine
N-Monomethylaniline
N-Phenylmethylamine
N-Phenyl-N-methylamine
N-Methyl-N-phenylamine
Methyl(phenyl)amine
NSC 3502
Identifiers:
SMILES:
CNc1ccccc1
InChI:
InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
Key Properties
Boiling Point
196.25 °C
CAS Common Chemistry
Melting Point
-57 °C
CAS Common Chemistry
Density
0.99 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 | 107.16 g/mol | CAS Common Chemistry |
| 107.15599999999998 g/mol | RDKit | |
| 107.073499288 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.989 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Methylaniline | CAS Common Chemistry |
| Boiling Point | 196.25 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AFBPFSWMIHJQDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -57 °C | CAS Common Chemistry |
| Name | N-Methylaniline | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.7283 | RDKit |
| Molar Refractivity | 35.98870000000001 | RDKit |
