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Molecule
Ethanamine, 2-Fluoro-, Hydrochloride
CAS: 460-08-2 · C2H7ClFN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 460-08-2
- Molecular Formula
- C2H7ClFN
- Molecular Mass
- 99.54 g/mol
Identifiers
CAS Registry Number
460-08-2
SMILES
Cl.NCCF
InChI Key
YRRZGBOZBIVMJT-UHFFFAOYSA-N
InChI
InChI=1S/C2H6FN.ClH/c3-1-2-4;/h1-2,4H2;1H
Names and Synonyms
- Ethanamine, 2-Fluoro-, Hydrochloride Systematic Name
- Ethanamine, 2-fluoro-, hydrochloride Synonym
- Ethylamine, 2-fluoro-, hydrochloride Synonym
- β-Fluoroethylamine hydrochloride Synonym
- 2-Fluoroethylamine hydrochloride Synonym
- 2-Fluoroethylammonium chloride Synonym
- 2-Fluoro-1-ethanamine hydrochloride Synonym
- 2-Fluoroethanamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.54 g/mol | CAS Common Chemistry |
| 99.53600000000002 g/mol | RDKit | |
| 99.536 g/mol | RDKit | |
| 99.533 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FCCN | CAS Common Chemistry |
| InChI | InChI=1S/C2H6FN.ClH/c3-1-2-4;/h1-2,4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=YRRZGBOZBIVMJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | Ethanamine, 2-fluoro-, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 0.33640000000000014 | RDKit |
| 0.3364 | RDKit | |
| Molar Refractivity | 22.2774 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 99.02510512399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 99.54 g/mol. Edit any field — others recompute live.
