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3-Ethoxybenzenamine
CAS: 621-33-0 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-33-0
Molecular Formula:
C8H11NO
Molecular Mass:
137.18 g/mol
Names and Synonyms:
3-Ethoxybenzenamine
Benzenamine, 3-ethoxy-
m-Phenetidine
3-Ethoxybenzenamine
3-Ethoxyaniline
m-Ethoxyaniline
m-Ethoxyphenylamine
(3-Ethoxyphenyl)amine
NSC 9817
3-Aminophenyl ethyl ether
Identifiers:
SMILES:
CCOc1cccc(N)c1
InChI:
InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3
Key Properties
Boiling Point
248 °C
CAS Common Chemistry
Melting Point
204 °C
CAS Common Chemistry
Density
1.07 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 | 137.18 g/mol | CAS Common Chemistry |
| 137.182 g/mol | RDKit | |
| 137.084063972 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0666 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 248 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=CC(N)=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WEZAHYDFZNTGKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | 3-Ethoxybenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.6674999999999998 | RDKit |
| Molar Refractivity | 42.02340000000001 | RDKit |
