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Molecule
1,2-Ethanediamine, Hydrochloride (1:1)
CAS: 18299-54-2 · C2H9ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18299-54-2
- Molecular Formula
- C2H9ClN2
- Molecular Mass
- 96.56 g/mol
Identifiers
CAS Registry Number
18299-54-2
SMILES
Cl.NCCN
InChI Key
HCFPRFJJTHMING-UHFFFAOYSA-N
InChI
InChI=1S/C2H8N2.ClH/c3-1-2-4;/h1-4H2;1H
Names and Synonyms
- 1,2-Ethanediamine, Hydrochloride (1:1) Systematic Name
- 1,2-Ethanediamine, hydrochloride (1:1) Synonym
- Ethylenediamine, monohydrochloride Synonym
- 1,2-Ethanediamine, monohydrochloride Synonym
- Ethylenediamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.56 g/mol | CAS Common Chemistry |
| 96.56100000000002 g/mol | RDKit | |
| 96.561 g/mol | RDKit | |
| 96.558 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NCCN | CAS Common Chemistry |
| InChI | InChI=1S/C2H8N2.ClH/c3-1-2-4;/h1-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HCFPRFJJTHMING-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | 1,2-Ethanediamine, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | -0.6743999999999999 | RDKit |
| -0.6744 | RDKit | |
| Molar Refractivity | 25.356800000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 96.04542596799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 96.56 g/mol. Edit any field — others recompute live.
