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Molecule
2-Phenylethylamine Hydrochloride
CAS: 156-28-5 · C8H12ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 156-28-5
- Molecular Formula
- C8H12ClN
- Molecular Mass
- 157.64 g/mol
Identifiers
CAS Registry Number
156-28-5
SMILES
Cl.NCCc1ccccc1
InChI Key
SKHIBNDAFWIOPB-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N.ClH/c9-7-6-8-4-2-1-3-5-8;/h1-5H,6-7,9H2;1H
Names and Synonyms
- 2-Phenylethylamine Hydrochloride Synonym
- Benzeneethanamine, hydrochloride (1:1) Synonym
- Phenethylamine, hydrochloride Synonym
- Benzeneethanamine, hydrochloride Synonym
- β-Phenethylamine hydrochloride Synonym
- β-Phenylethylamine hydrochloride Synonym
- 2-Phenylethylamine hydrochloride Synonym
- Phenethylammonium chloride Synonym
- 2-Phenethylamine hydrochloride Synonym
- 2-Phenethylammonium chloride Synonym
- 2-Phenylethylammonium chloride Synonym
- 2-Phenylethan-1-amine hydrochloride Synonym
- Phenethylamine chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 217 °C | CAS Common Chemistry |
| Molecular Mass | 157.64 g/mol | CAS Common Chemistry |
| 157.644 g/mol | RDKit | |
| 157.641 g/mol | chempirical lib | |
| 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 |
| 1.6096 | RDKit | |
| Molar Refractivity | 46.44840000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 157.065827064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 157.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12ClN.
