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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
Names and Synonyms:
Benzeneethanamine
Benzeneethanamine
Phenethylamine
(β-Aminoethyl)benzene
1-Amino-2-phenylethane
β-Phenylethylamine
β-Phenethylamine
2-Phenylethylamine
2-Phenethylamine
Ethanamine, 2-phenyl-
(2-Aminoethyl)benzene
2-Amino-1-phenylethane
2-Phenyl-1-ethylamine
PEA
N-(2-Phenylethyl)amine
o-PEA
2-Phenylethanamine
NSC 10811
2-Phenylethaneamine
Phenylethylamine
2-Phenylethan-1-amine
Identifiers:
SMILES:
NCCc1ccccc1
InChI:
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
Key Properties
Boiling Point
194.5-195 °C
CAS Common Chemistry
Melting Point
-60 °C
CAS Common Chemistry
Density
1.11 g/cm³
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 | 121.18 g/mol | CAS Common Chemistry |
| 121.18299999999995 g/mol | RDKit | |
| 121.08914935199999 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.108 g/cm3 @ Temp: 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 | RDKit |
