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1-(4-Fluorophenyl)Ethylamine
CAS: 403-40-7 | C8H10FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
403-40-7
Molecular Formula:
C8H10FN
Molecular Weight:
139.17299999999997 g/mol
Names and Synonyms:
1-(4-Fluorophenyl)Ethylamine
Benzenemethanamine, 4-fluoro-α-methyl-
Benzylamine, p-fluoro-α-methyl-
4-Fluoro-α-methylbenzenemethanamine
p-Fluoro-α-methylbenzylamine
1-(4-Fluorophenyl)ethylamine
1-(p-Fluorophenyl)ethylamine
1-(4-Fluorophenyl)ethanamine
4-Fluoro-α-methylbenzylamine
1-(4-Fluorophenyl)-1-ethanamine
(±)-1-(4-Fluorophenyl)ethylamine
α-Methyl-4-fluorobenzylamine
Identifiers:
SMILES:
CC(N)c1ccc(F)cc1
InChI:
InChI=1S/C8H10FN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3
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 | 139.17 g/mol | Legacy Database |
| cas-boiling-point | 75-76 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC=C(C=C1)C(N)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10FN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QGCLEUGNYRXBMZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-(4-Fluorophenyl)ethylamine None | Legacy Database |
| LogP | 1.8454000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.17299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.07972754 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 39.00240000000001 | RDKit |
