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3-Ethylaniline
CAS: 587-02-0 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
587-02-0
Molecular Formula:
C8H11N
Molecular Weight:
121.18299999999998 g/mol
Names and Synonyms:
3-Ethylaniline
3-Ethylphenylamine
3-Ethylaniline
m-Ethylaniline
3-Ethylbenzenamine
Aniline, m-ethyl-
Benzenamine, 3-ethyl-
Identifiers:
SMILES:
CCc1cccc(N)c1
InChI:
InChI=1S/C8H11N/c1-2-7-4-3-5-8(9)6-7/h3-6H,2,9H2,1H3
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
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 | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8311999999999997 | RDKit |
| molecular_mass | 121.18 g/mol | Legacy Database |
| cas-boiling-point | 214 °C None | Legacy Database |
| cas-canonical-smile | NC1=CC=CC(=C1)CC None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c1-2-7-4-3-5-8(9)6-7/h3-6H,2,9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AMKPQMFZCBTTAT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -64 °C None | Legacy Database |
| cas-name | 3-Ethylaniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.232400000000005 | RDKit |
