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Molecule
Phenylethanolamine
CAS: 7568-93-6 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7568-93-6
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
7568-93-6
SMILES
NCC(O)c1ccccc1
InChI Key
ULSIYEODSMZIPX-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
Names and Synonyms
- Phenylethanolamine Common Name
- Benzenemethanol, α-(aminomethyl)- Synonym
- Benzyl alcohol, α-(aminomethyl)- Synonym
- α-(Aminomethyl)benzenemethanol Synonym
- β-Phenylethanolamine Synonym
- Bisnorephedrine Synonym
- β-Hydroxyphenylethylamine Synonym
- Benzeneethanamine, β-hydroxy- Synonym
- 2-Hydroxy-2-phenylethylamine Synonym
- 2-Phenyl-2-hydroxyethylamine Synonym
- Phenylethanolamine Synonym
- β-Hydroxyphenethylamine Synonym
- β-Phenethanolamine Synonym
- 2-Amino-1-phenylethanol Synonym
- α-(Aminomethyl)benzyl alcohol Synonym
- Phenethanolamine Synonym
- β-Hydroxy-β-phenylethylamine Synonym
- 1-Phenyl-2-aminoethanol Synonym
- Apophedrin Synonym
- 2-Amino-1-phenyl-1-ethanol Synonym
- 1-Phenyl-1-hydroxy-2-aminoethane Synonym
- (±)-Phenylethanolamine Synonym
- DL-β-Hydroxy-β-phenethylamine Synonym
- (±)-2-Amino-1-phenylethanol Synonym
- dl-Phenylethanolamine Synonym
- dl-β-Hydroxyphenylethylamine Synonym
- (±)-α-Phenylglycinol Synonym
- (±)-1-Phenylethanolamine Synonym
- (±)-β-Hydroxyphenethylamine Synonym
- 1-Phenylethanolamine Synonym
- rac-2-Amino-1-phenylethanol Synonym
- NSC 46837 Synonym
- NSC 5021 Synonym
- (RS)-2-Amino-1-phenylethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.182 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylethanolamine | CAS Common Chemistry |
| Boiling Point | 160 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=1C=CC=CC1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ULSIYEODSMZIPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.5 °C | CAS Common Chemistry |
| Name | (±)-Phenylethanolamine | CAS Common Chemistry |
| Phenylethanolamine | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 0.6787000000000001 | RDKit |
| 0.6787 | RDKit | |
| Molar Refractivity | 40.456200000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 137.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
