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(+)-Phenylglycinol
CAS: 20989-17-7 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20989-17-7
Molecular Formula:
C8H11NO
Molecular Weight:
137.182 g/mol
Names and Synonyms:
(+)-Phenylglycinol
L-β-Aminophenethyl alcohol
Benzeneethanol, β-amino-, (βS)-
Phenethyl alcohol, β-amino-, L-
Benzeneethanol, β-amino-, (S)-
(βS)-β-Aminobenzeneethanol
(+)-2-Amino-2-phenylethanol
(S)-2-Amino-2-phenylethanol
L-Phenylglycinol
(+)-α-Phenylglycinol
(S)-2-Phenylglycinol
(+)-Phenylglycinol
(S)-Phenylglycinol
(S)-2-Phenylethanolamine
(S)-β-Aminobenzeneethanol
(+)-(S)-2-Amino-2-phenylethanol
L-α-Phenylglycinol
(S)-(+)-Phenylglycinol
(S)-α-Aminophenylethanol
(2S)-2-Amino-2-phenyl-1-ethanol
(2S)-Phenylglycinol
(S)-1-Phenyl-2-hydroxyethylamine
(S)-(+)-2-Phenylglycinol
[(S)-2-Hydroxy-1-phenylethyl]amine
(2S)-2-Phenyl-2-aminoethanol
(2S)-2-Amino-2-phenylethanol
(1S)-2-Amino-2-phenylethanol
(1S)-2-Hydroxy-1-phenylethylamine
(S)-2-Amino-2-phenylethan-1-ol
(S)-(+)-2-Amino-2-phenylethanol
(2S)-2-Amino-2-phenylethan-1-ol
Identifiers:
SMILES:
N[C@H](CO)c1ccccc1
InChI:
InChI=1S/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1
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 |
| cas-canonical-smile | OCC(N)C=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=IJXJGQCXFSSHNL-MRVPVSSYSA-N None | Legacy Database |
| cas-melting-point | 71-73 °C @ Solvent: Toluene None | Legacy Database |
| cas-name | (+)-Phenylglycinol 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 |
