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Ethanamine, 2-Fluoro-, Hydrochloride
CAS: 460-08-2 | C2H7ClFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
460-08-2
Molecular Formula:
C2H7ClFN
Molecular Weight:
99.53600000000002 g/mol
Names and Synonyms:
Ethanamine, 2-Fluoro-, Hydrochloride
2-Fluoroethanamine hydrochloride
2-Fluoro-1-ethanamine hydrochloride
2-Fluoroethylammonium chloride
2-Fluoroethylamine hydrochloride
β-Fluoroethylamine hydrochloride
Ethylamine, 2-fluoro-, hydrochloride
Ethanamine, 2-fluoro-, hydrochloride
Identifiers:
SMILES:
Cl.NCCF
InChI:
InChI=1S/C2H6FN.ClH/c3-1-2-4;/h1-2,4H2;1H
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 | 99.54 g/mol | Legacy Database |
| cas-canonical-smile | Cl.FCCN None | Legacy Database |
| cas-inchi | InChI=1S/C2H6FN.ClH/c3-1-2-4;/h1-2,4H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=YRRZGBOZBIVMJT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 88 °C None | Legacy Database |
| cas-name | Ethanamine, 2-fluoro-, hydrochloride None | Legacy Database |
| LogP | 0.33640000000000014 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.53600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.02510512399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.2774 | RDKit |
