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Phenylethanolamine
CAS: 7568-93-6 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7568-93-6
Molecular Formula:
C8H11NO
Molecular Weight:
137.182 g/mol
Names and Synonyms:
Phenylethanolamine
(RS)-2-Amino-1-phenylethanol
NSC 5021
NSC 46837
rac-2-Amino-1-phenylethanol
1-Phenylethanolamine
(±)-β-Hydroxyphenethylamine
(±)-1-Phenylethanolamine
(±)-α-Phenylglycinol
dl-β-Hydroxyphenylethylamine
dl-Phenylethanolamine
(±)-2-Amino-1-phenylethanol
DL-β-Hydroxy-β-phenethylamine
(±)-Phenylethanolamine
1-Phenyl-1-hydroxy-2-aminoethane
2-Amino-1-phenyl-1-ethanol
Apophedrin
1-Phenyl-2-aminoethanol
β-Hydroxy-β-phenylethylamine
Phenethanolamine
α-(Aminomethyl)benzyl alcohol
2-Amino-1-phenylethanol
β-Phenethanolamine
β-Hydroxyphenethylamine
Phenylethanolamine
2-Phenyl-2-hydroxyethylamine
2-Hydroxy-2-phenylethylamine
Benzeneethanamine, β-hydroxy-
β-Hydroxyphenylethylamine
Bisnorephedrine
β-Phenylethanolamine
α-(Aminomethyl)benzenemethanol
Benzyl alcohol, α-(aminomethyl)-
Benzenemethanol, α-(aminomethyl)-
Identifiers:
SMILES:
NCC(O)c1ccccc1
InChI:
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 137.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phenylethanolamine None | Legacy Database |
| cas-boiling-point | 160 °C None | Legacy Database |
| cas-canonical-smile | OC(C=1C=CC=CC1)CN None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ULSIYEODSMZIPX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 56.5 °C None | Legacy Database |
| cas-name | (±)-Phenylethanolamine None | Legacy Database |
| wikipedia-name | Phenylethanolamine None | Legacy Database |
| LogP | 0.6787000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.182 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.456200000000024 | RDKit |
