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2-Phenylethylamine Hydrochloride
CAS: 156-28-5 | C8H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
156-28-5
Molecular Formula:
C8H12ClN
Molecular Mass:
157.64 g/mol
Names and Synonyms:
2-Phenylethylamine Hydrochloride
Benzeneethanamine, hydrochloride (1:1)
Phenethylamine, hydrochloride
Benzeneethanamine, hydrochloride
β-Phenethylamine hydrochloride
β-Phenylethylamine hydrochloride
2-Phenylethylamine hydrochloride
Phenethylammonium chloride
2-Phenethylamine hydrochloride
2-Phenethylammonium chloride
2-Phenylethylammonium chloride
2-Phenylethan-1-amine hydrochloride
Phenethylamine chloride
Identifiers:
SMILES:
Cl.NCCc1ccccc1
InChI:
InChI=1S/C8H11N.ClH/c9-7-6-8-4-2-1-3-5-8;/h1-5H,6-7,9H2;1H
Key Properties
Boiling Point
217 °C
CAS Common Chemistry
Melting Point
223-224 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.64 g/mol | CAS Common Chemistry |
| 157.644 g/mol | RDKit | |
| 157.065827064 g/mol | RDKit | |
| Boiling Point | 217 °C | CAS Common Chemistry |
| Canonical SMILES | Cl.NCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N.ClH/c9-7-6-8-4-2-1-3-5-8;/h1-5H,6-7,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SKHIBNDAFWIOPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223-224 °C | CAS Common Chemistry |
| Name | 2-Phenylethylamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.6096000000000001 | RDKit |
| Molar Refractivity | 46.44840000000002 | RDKit |
