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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 Mass:
121.18 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
Key Properties
Boiling Point
204.5 °C
CAS Common Chemistry
Melting Point
-63.5 °C
CAS Common Chemistry
Density
0.96 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 | 121.18 g/mol | CAS Common Chemistry |
| 121.18299999999995 g/mol | RDKit | |
| 121.08914935199999 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9625 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 204.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)NCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OJGMBLNIHDZDGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -63.5 °C | CAS Common Chemistry |
| Name | N-Ethylaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.1184 | RDKit |
| Molar Refractivity | 40.60570000000001 | RDKit |
