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1-Phenylethylamine
CAS: 98-84-0 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-84-0
Molecular Formula:
C8H11N
Molecular Weight:
121.18299999999995 g/mol
Names and Synonyms:
1-Phenylethylamine
NSC 8391
α-Aminoethylbenzene
APEA
(1-Aminoethyl)benzene
1-Phenyl-1-ethanamine
1-Phenylethylamine
Ethanamine, 1-phenyl-
1-Amino-1-phenylethane
α-Phenethylamine
α-Phenylethylamine
α-Methylbenzylamine
(±)-Phenylethylamine
(RS)-1-Phenylethylamine
(±)-α-Phenethylamine
(RS)-1-Phenylethylamine
(±)-α-Methylbenzenemethanamine
DL-α-Phenylethylamine
dl-1-Phenylethylamine
dl-α-Phenethylamine
dl-α-Methylbenzylamine
(RS)-α-Methylbenzylamine
(±)-1-Amino-1-phenylethane
dl-α-Phenylethylamine
DL-α-Methylbenzylamine
(±)-1-Phenylethylamine
(±)-α-Methylbenzylamine
DL-1-Phenylethylamine
(±)-α-Phenylethylamine
(±)-1-Phenethylamine
α-Methylbenzenemethanamine
Benzylamine, α-methyl-, dl-
Benzenemethanamine, α-methyl-, (±)-
Benzylamine, α-methyl-, (±)-
Benzenemethanamine, α-methyl-
1-Phenylethanamine
Identifiers:
SMILES:
CC(N)c1ccccc1
InChI:
InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 121.18 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 187 °C None | Legacy Database |
| cas-canonical-smile | NC(C=1C=CC=CC1)C None | Legacy Database |
| cas-density | 0.9458 g/cm3 @ Temp: 24 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RQEUFEKYXDPUSK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 32 °C None | Legacy Database |
| cas-name | 1-Phenylethylamine None | Legacy Database |
| LogP | 1.7063000000000001 | RDKit |
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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.04440000000001 | RDKit |
