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Molecule
(S)-1-Phenylethylamine
CAS: 2627-86-3 · C8H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2627-86-3
- Molecular Formula
- C8H11N
- Molecular Mass
- 121.18 g/mol
Identifiers
CAS Registry Number
2627-86-3
SMILES
C[C@H](N)c1ccccc1
InChI Key
RQEUFEKYXDPUSK-ZETCQYMHSA-N
InChI
InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1
Names and Synonyms
- (S)-1-Phenylethylamine Synonym
- Benzenemethanamine, α-methyl-, (αS)- Synonym
- Benzylamine, α-methyl-, (S)-(-)- Synonym
- Benzenemethanamine, α-methyl-, (S)- Synonym
- Benzylamine, α-methyl-, (-)- Synonym
- (αS)-α-Methylbenzenemethanamine Synonym
- D-(-)-(α-Phenylethyl)amine Synonym
- (-)-1-Phenylethylamine Synonym
- L-(-)-α-Methylbenzylamine Synonym
- (-)-α-Methylbenzylamine Synonym
- L-(-)-α-Phenylethylamine Synonym
- (S)-(-)-α-Phenylethylamine Synonym
- (S)-α-Phenethylamine Synonym
- (S)-(-)-α-Methylbenzylamine Synonym
- (S)-(-)-α-Phenethylamine Synonym
- (-)-α-Phenylethylamine Synonym
- S-α-Methylbenzylamine Synonym
- L-(-)-1-Phenylethylamine Synonym
- L-α-Phenylethylamine Synonym
- (-)-α-Phenethylamine Synonym
- (S)-(-)-Phenethylamine Synonym
- (S)-α-Phenylethylamine Synonym
- (S)-Phenethylamine Synonym
- (S)-1-Phenylethanamine Synonym
- (S)-α-Methylbenzenemethanamine Synonym
- L-Phenethylamine Synonym
- (1S)-Phenylethylamine Synonym
- (1S)-(-)-1-Phenylethylamine Synonym
- (S)-1-Phenethylamine Synonym
- (-)-1-Phenethylamine Synonym
- (S)-(-)-1-Phenethylamine Synonym
- (S)-(-)-1-Phenylethylamine Synonym
- (S)-1-Phenylethylamine Synonym
- (-)-Phenylethylamine Synonym
- (-)-1-Amino-1-phenylethane Synonym
- (S)-1-Amino-1-phenylethane Synonym
- (S)-Methylbenzylamine Synonym
- L-α-Methylbenzylamine Synonym
- (-)-α-Methylbenzenemethanamine Synonym
- (aS)-α-Methylbenzenemethanamine Synonym
- (S)-Phenylethylamine Synonym
- L-1-Amino-ethylbenzene Synonym
- 1-(S)-Phenylethylamine Synonym
- (1S)-1-Phenylethylamine Synonym
- (S)-1-Phenyl-1-aminoethane Synonym
- (S)-1-Aminoethylbenzene Synonym
- (1S)-1-Phenylethanamine Synonym
- (S)-1-Phenyl-1-ethanamine Synonym
- (1S)-1-Phenylethanamine Synonym
- (-)-((S)-α-Methylbenzyl)amine Synonym
- (S)-(-)-Phenylethylamine Synonym
- L-1-Phenylethylamine Synonym
- (1S)-1-Phenylethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.18 g/mol | CAS Common Chemistry |
| 121.18299999999995 g/mol | RDKit | |
| 121.183 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.952 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Boiling Point | 184-186 °C | CAS Common Chemistry |
| Canonical SMILES | NC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RQEUFEKYXDPUSK-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C | CAS Common Chemistry |
| Name | (S)-1-Phenylethylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.7063000000000001 | RDKit |
| 1.7063 | RDKit | |
| 1.69 | chempirical lib | |
| Molar Refractivity | 39.04440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 121.08914935199999 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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Quick conversion
MW = 121.18 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N.
