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Molecule
4-Ethylaniline
CAS: 589-16-2 · C8H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 589-16-2
- Molecular Formula
- C8H11N
- Molecular Mass
- 121.18 g/mol
Identifiers
CAS Registry Number
589-16-2
SMILES
CCc1ccc(N)cc1
InChI Key
HRXZRAXKKNUKRF-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3
Names and Synonyms
- 4-Ethylaniline Systematic Name
- Benzenamine, 4-ethyl- Synonym
- Aniline, p-ethyl- Synonym
- 4-Ethylbenzenamine Synonym
- p-Ethylaniline Synonym
- 4-Ethylaniline Synonym
- 4-Aminoethylbenzene Synonym
- 4-Ethylphenylamine Synonym
- p-Ethylaminobenzene Synonym
- NSC 62015 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.18 g/mol | CAS Common Chemistry |
| 121.18299999999998 g/mol | RDKit | |
| 121.183 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9690 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 217.5 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRXZRAXKKNUKRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -4.8 °C | CAS Common Chemistry |
| Name | 4-Ethylaniline | 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 | 26.02 Ų | RDKit |
| LogP | 1.8312 | RDKit |
| 1.69 | chempirical lib | |
| Molar Refractivity | 40.232400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 121.08914935199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 121.18 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N.
