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2-(2-Aminoethyl)Phenol
CAS: 2039-66-9 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2039-66-9
Molecular Formula:
C8H11NO
Molecular Weight:
137.18199999999996 g/mol
Names and Synonyms:
2-(2-Aminoethyl)Phenol
Phenol, 2-(2-aminoethyl)-
Phenol, o-(2-aminoethyl)-
2-(2-Aminoethyl)phenol
o-Tyramine
2-(2-Hydroxyphenyl)ethylamine
2-Hydroxyphenethylamine
2-(o-Hydroxyphenyl)ethylamine
o-Hydroxyphenethylamine
Identifiers:
SMILES:
NCCc1ccccc1O
InChI:
InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2
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 | 2 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 | 46.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8934 | RDKit |
| molecular_mass | 137.18 g/mol | Legacy Database |
| cas-canonical-smile | OC=1C=CC=CC1CCN None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FMEVAQARAVDUNY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 113-115 °C None | Legacy Database |
| cas-name | 2-(2-Aminoethyl)phenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.86520000000002 | RDKit |
