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4-Fluorophenethylamine
CAS: 1583-88-6 | C8H10FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1583-88-6
Molecular Formula:
C8H10FN
Molecular Weight:
139.17299999999997 g/mol
Names and Synonyms:
4-Fluorophenethylamine
Benzeneethanamine, 4-fluoro-
Phenethylamine, p-fluoro-
4-Fluorobenzeneethanamine
2-(p-Fluorophenyl)ethylamine
4-Fluorophenethylamine
p-Fluorophenethylamine
2-(4-Fluorophenyl)ethylamine
(p-Fluorophenyl)ethylamine
2-(4-Fluorophenyl)ethanamine
4-(2-Aminoethyl)fluorobenzene
2-(4-Fluorophenyl)ethan-1-amine
Identifiers:
SMILES:
NCCc1ccc(F)cc1
InChI:
InChI=1S/C8H10FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 139.17 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database | |
| cas-boiling-point | 99-100 °C @ Press: 24 Torr | Legacy Database | |
| cas-canonical-smile | FC1=CC=C(C=C1)CCN | Legacy Database | |
| cas-density | 1.069 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H10FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2 | Legacy Database | |
| cas-inchi-key | InChIKey=CKLFJWXRWIQYOC-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-Fluorophenethylamine | Legacy Database | |
| LogP | 1.3269 | RDKit | |
| Molecular | Molecular Weight | 139.17299999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 139.07972754 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 26.02 Ų | RDKit |
| Molar | Molar Refractivity | 39.15840000000002 | RDKit |
