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Benzeneethanamine
CAS: 64-04-0 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64-04-0
Molecular Formula:
C8H11N
Molecular Weight:
121.18299999999995 g/mol
Names and Synonyms:
Benzeneethanamine
2-Phenylethan-1-amine
Phenylethylamine
2-Phenylethaneamine
NSC 10811
2-Phenylethanamine
o-PEA
N-(2-Phenylethyl)amine
PEA
2-Phenyl-1-ethylamine
2-Amino-1-phenylethane
(2-Aminoethyl)benzene
Ethanamine, 2-phenyl-
2-Phenethylamine
2-Phenylethylamine
β-Phenethylamine
β-Phenylethylamine
1-Amino-2-phenylethane
(β-Aminoethyl)benzene
Phenethylamine
Benzeneethanamine
Identifiers:
SMILES:
NCCc1ccccc1
InChI:
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.18299999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.08914935199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1878 | RDKit |
| molecular_mass | 121.18 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database |
| cas-boiling-point | 194.5-195 °C None | Legacy Database |
| cas-canonical-smile | NCCC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.108 g/cm3 @ Temp: 13 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -60 °C None | Legacy Database |
| cas-name | Benzeneethanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.200400000000016 | RDKit |
