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Ethanimidamide, Hydrochloride (1:1)
CAS: 124-42-5 | C2H7ClN2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
124-42-5
Molecular Formula:
C2H7ClN2
Molecular Weight:
94.545 g/mol
Names and Synonyms:
Ethanimidamide, Hydrochloride (1:1)
Common Name
Acetimidamide hydrochloride
Synonym
Acetamidine hydrochloride
Synonym
Methylamidine hydrochloride
Synonym
Ethanimidamide, hydrochloride
Synonym
Acetimidinium chloride
Synonym
Acetamidinium chloride
Synonym
SN 4455
Synonym
Ethanamidine hydrochloride
Synonym
α-Amino-α-iminoethane hydrochloride
Synonym
Acediamine hydrochloride
Synonym
Acetamidine, hydrochloride
Synonym
Ethanimidamide, monohydrochloride
Synonym
Acetamidine, monohydrochloride
Synonym
Ethanimidamide, hydrochloride (1:1)
Synonym
Identifiers:
SMILES:
CC(=N)N.Cl
InChI:
InChI=1S/C2H6N2.ClH/c1-2(3)4;/h1H3,(H3,3,4);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 94.55 g/mol | Legacy Database |
| cas-canonical-smile | Cl.N=C(N)C None | Legacy Database |
| cas-inchi | InChI=1S/C2H6N2.ClH/c1-2(3)4;/h1H3,(H3,3,4);1H None | Legacy Database |
| cas-inchi-key | InChIKey=WCQOBLXWLRDEQA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 177.5 °C None | Legacy Database |
| cas-name | Ethanimidamide, hydrochloride (1:1) None | Legacy Database |
| LogP | 0.36407000000000017 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.545 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.02977590399999 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 | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.8361 | RDKit |