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2-Ethoxyaniline
CAS: 94-70-2 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-70-2
Molecular Formula:
C8H11NO
Molecular Weight:
137.18199999999996 g/mol
Names and Synonyms:
2-Ethoxyaniline
2-Aminophenetole
2-Aminophenyl ethyl ether
o-Ethoxylaniline
NSC 9818
2-Ethoxyphenylamine
o-Ethoxyaniline
2-Ethoxyaniline
2-Ethoxybenzenamine
o-Phenetidine
Benzenamine, 2-ethoxy-
Identifiers:
SMILES:
CCOc1ccccc1N
InChI:
InChI=1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/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 | 137.18199999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 35.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6675 | RDKit |
| molecular_mass | 137.18 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| cas-boiling-point | 232.5 °C None | Legacy Database |
| cas-canonical-smile | O(C=1C=CC=CC1N)CC None | Legacy Database |
| cas-density | 1.0508 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ULHFFAFDSSHFDA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <-21 °C None | Legacy Database |
| cas-name | 2-Ethoxyaniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.02340000000001 | RDKit |
