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2-Chloroethylamine Hydrochloride
CAS: 870-24-6 | C2H7Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
870-24-6
Molecular Formula:
C2H7Cl2N
Molecular Weight:
115.99100000000001 g/mol
Names and Synonyms:
2-Chloroethylamine Hydrochloride
2-Chloroethan-1-amine hydrochloride
2-Chloroethylamine monohydrochloride
2-Chloroethanamine hydrochloride
2-Aminoethyl chloride hydrochloride
1-Amino-2-chloroethane hydrochloride
β-Chloroethylamine hydrochloride
2-Chloroethylamine hydrochloride
Ethanamine, 2-chloro-, hydrochloride
Ethylamine, 2-chloro-, hydrochloride
Ethanamine, 2-chloro-, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.NCCCl
InChI:
InChI=1S/C2H6ClN.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 |
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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 |
|---|---|---|
| cas-name | 2-Chloroethylamine hydrochloride None | Legacy Database |
| LogP | 0.6057000000000001 | RDKit |
| molecular_mass | 115.99 g/mol | Legacy Database |
| cas-canonical-smile | Cl.ClCCN None | Legacy Database |
| cas-inchi | InChI=1S/C2H6ClN.ClH/c3-1-2-4;/h1-2,4H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=ONRREFWJTRBDRA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 144 °C None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.99100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.99555458399999 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 | 27.022399999999998 | RDKit |
