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(S)-1-Phenylethylamine
CAS: 2627-86-3 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2627-86-3
Molecular Formula:
C8H11N
Molecular Weight:
121.18299999999995 g/mol
Names and Synonyms:
(S)-1-Phenylethylamine
Benzenemethanamine, α-methyl-, (αS)-
Benzylamine, α-methyl-, (S)-(-)-
Benzenemethanamine, α-methyl-, (S)-
Benzylamine, α-methyl-, (-)-
(αS)-α-Methylbenzenemethanamine
D-(-)-(α-Phenylethyl)amine
(-)-1-Phenylethylamine
L-(-)-α-Methylbenzylamine
(-)-α-Methylbenzylamine
L-(-)-α-Phenylethylamine
(S)-(-)-α-Phenylethylamine
(S)-α-Phenethylamine
(S)-(-)-α-Methylbenzylamine
(S)-(-)-α-Phenethylamine
(-)-α-Phenylethylamine
S-α-Methylbenzylamine
L-(-)-1-Phenylethylamine
L-α-Phenylethylamine
(-)-α-Phenethylamine
(S)-(-)-Phenethylamine
(S)-α-Phenylethylamine
(S)-Phenethylamine
(S)-1-Phenylethanamine
(S)-α-Methylbenzenemethanamine
L-Phenethylamine
(1S)-Phenylethylamine
(1S)-(-)-1-Phenylethylamine
(S)-1-Phenethylamine
(-)-1-Phenethylamine
(S)-(-)-1-Phenethylamine
(S)-(-)-1-Phenylethylamine
(S)-1-Phenylethylamine
(-)-Phenylethylamine
(-)-1-Amino-1-phenylethane
(S)-1-Amino-1-phenylethane
(S)-Methylbenzylamine
L-α-Methylbenzylamine
(-)-α-Methylbenzenemethanamine
(aS)-α-Methylbenzenemethanamine
(S)-Phenylethylamine
L-1-Amino-ethylbenzene
1-(S)-Phenylethylamine
(1S)-1-Phenylethylamine
(S)-1-Phenyl-1-aminoethane
(S)-1-Aminoethylbenzene
(1S)-1-Phenylethanamine
(S)-1-Phenyl-1-ethanamine
(1S)-1-Phenylethanamine
(-)-((S)-α-Methylbenzyl)amine
(S)-(-)-Phenylethylamine
L-1-Phenylethylamine
(1S)-1-Phenylethan-1-amine
Identifiers:
SMILES:
C[C@H](N)c1ccccc1
InChI:
InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/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 | 121.18 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 184-186 °C None | Legacy Database |
| cas-canonical-smile | NC(C=1C=CC=CC1)C None | Legacy Database |
| cas-density | 0.952 g/cm3 @ Temp: 21 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=RQEUFEKYXDPUSK-ZETCQYMHSA-N None | Legacy Database |
| cas-melting-point | 168-169 °C None | Legacy Database |
| cas-name | (S)-1-Phenylethylamine None | Legacy Database |
| LogP | 1.7063000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.18299999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.08914935199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.04440000000001 | RDKit |
