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Molecule
Benzeneethanamine
CAS: 64-04-0 · C8H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64-04-0
- Molecular Formula
- C8H11N
- Molecular Mass
- 121.18 g/mol
Identifiers
CAS Registry Number
64-04-0
SMILES
NCCc1ccccc1
InChI Key
BHHGXPLMPWCGHP-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
Names and Synonyms
- Benzeneethanamine Common Name
- Benzeneethanamine Synonym
- Phenethylamine Synonym
- (β-Aminoethyl)benzene Synonym
- 1-Amino-2-phenylethane Synonym
- β-Phenylethylamine Synonym
- β-Phenethylamine Synonym
- 2-Phenylethylamine Synonym
- 2-Phenethylamine Synonym
- Ethanamine, 2-phenyl- Synonym
- (2-Aminoethyl)benzene Synonym
- 2-Amino-1-phenylethane Synonym
- 2-Phenyl-1-ethylamine Synonym
- PEA Synonym
- N-(2-Phenylethyl)amine Synonym
- o-PEA Synonym
- 2-Phenylethanamine Synonym
- NSC 10811 Synonym
- 2-Phenylethaneamine Synonym
- Phenylethylamine Synonym
- 2-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 | 1.11 g/cm³ | CAS Common Chemistry |
| 1.108 g/cm3 @ 13 °C | CAS Common Chemistry | |
| Boiling Point | 194.5-195 °C | CAS Common Chemistry |
| Canonical SMILES | NCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -60 °C | CAS Common Chemistry |
| Name | Benzeneethanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.1878 | RDKit |
| Molar Refractivity | 39.200400000000016 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
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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MW = 121.18 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N.
