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2-Aminobenzeneethanol
CAS: 5339-85-5 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5339-85-5
Molecular Formula:
C8H11NO
Molecular Weight:
137.18200000000002 g/mol
Names and Synonyms:
2-Aminobenzeneethanol
[2-(2-Hydroxyethyl)phenyl]amine
NSC 3572
2-(2-Aminophenyl)ethanol
2-(2-Aminophenyl)ethyl alcohol
o-(2-Hydroxyethyl)aniline
2-(2-Aminophenyl)ethan-1-ol
Benzeneethanol, 2-amino-
Phenethyl alcohol, o-amino-
2-Aminobenzeneethanol
2-(o-Aminophenyl)ethanol
2-Aminophenylethyl alcohol
o-Aminophenethyl alcohol
2-(2-Hydroxyethyl)aniline
2-Aminophenethyl alcohol
Identifiers:
SMILES:
Nc1ccccc1CCO
InChI:
InChI=1S/C8H11NO/c9-8-4-2-1-3-7(8)5-6-10/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 | 137.18200000000002 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 | 0.8035999999999999 | RDKit |
| molecular_mass | 137.18 g/mol | Legacy Database |
| cas-boiling-point | 147-148 °C @ Press: 3.5 Torr None | Legacy Database |
| cas-canonical-smile | OCCC=1C=CC=CC1N None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ILDXSRFKXABMHH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 140-145 °C None | Legacy Database |
| cas-name | 2-Aminobenzeneethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.64420000000002 | RDKit |
