Back to Search
N-Ethylaniline
CAS: 103-69-5 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-69-5
Molecular Formula:
C8H11N
Molecular Weight:
121.18299999999995 g/mol
Names and Synonyms:
N-Ethylaniline
Benzenamine, N-ethyl-
Aniline, N-ethyl-
N-Ethylbenzenamine
Anilinoethane
N-Ethylaminobenzene
N-Ethylaniline
Ethylphenylamine
Ethylaniline
N-Ethyl-N-phenylamine
NSC 8736
N-Phenylethylamine
Identifiers:
SMILES:
CCNc1ccccc1
InChI:
InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
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 | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 204.5 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)NCC None | Legacy Database |
| cas-density | 0.9625 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OJGMBLNIHDZDGS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -63.5 °C None | Legacy Database |
| cas-name | N-Ethylaniline None | Legacy Database |
| LogP | 2.1184 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.18299999999995 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 | 2 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 | 40.60570000000001 | RDKit |
