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1,2-Ethanediamine, Hydrochloride (1:1)
CAS: 18299-54-2 | C2H9ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18299-54-2
Molecular Formula:
C2H9ClN2
Molecular Weight:
96.56100000000002 g/mol
Names and Synonyms:
1,2-Ethanediamine, Hydrochloride (1:1)
Ethylenediamine hydrochloride
1,2-Ethanediamine, monohydrochloride
Ethylenediamine, monohydrochloride
1,2-Ethanediamine, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.NCCN
InChI:
InChI=1S/C2H8N2.ClH/c3-1-2-4;/h1-4H2;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 | 96.56 g/mol | Legacy Database |
| cas-canonical-smile | Cl.NCCN None | Legacy Database |
| cas-inchi | InChI=1S/C2H8N2.ClH/c3-1-2-4;/h1-4H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=HCFPRFJJTHMING-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 143 °C None | Legacy Database |
| cas-name | 1,2-Ethanediamine, hydrochloride (1:1) None | Legacy Database |
| LogP | -0.6743999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.56100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.04542596799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 52.04 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.356800000000003 | RDKit |
