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Molecule
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 Mass
- 94.55 g/mol
Identifiers
CAS Registry Number
124-42-5
SMILES
CC(=N)N.Cl
InChI Key
WCQOBLXWLRDEQA-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N2.ClH/c1-2(3)4;/h1H3,(H3,3,4);1H
Names and Synonyms
- Ethanimidamide, Hydrochloride (1:1) Systematic Name
- Ethanimidamide, hydrochloride (1:1) Synonym
- Acetamidine, monohydrochloride Synonym
- Ethanimidamide, monohydrochloride Synonym
- Acetamidine, hydrochloride Synonym
- Acediamine hydrochloride Synonym
- α-Amino-α-iminoethane hydrochloride Synonym
- Ethanamidine hydrochloride Synonym
- SN 4455 Synonym
- Acetamidinium chloride Synonym
- Acetimidinium chloride Synonym
- Ethanimidamide, hydrochloride Synonym
- Methylamidine hydrochloride Synonym
- Acetamidine hydrochloride Synonym
- Acetimidamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.55 g/mol | CAS Common Chemistry |
| 94.545 g/mol | RDKit | |
| 94.542 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N2.ClH/c1-2(3)4;/h1H3,(H3,3,4);1H | CAS Common Chemistry |
| InChI Key | InChIKey=WCQOBLXWLRDEQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177.5 °C | CAS Common Chemistry |
| Name | Ethanimidamide, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| 49.87 Ų | RDKit | |
| LogP | 0.36407000000000017 | RDKit |
| 0.3641 | RDKit | |
| Molar Refractivity | 24.8361 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 94.02977590399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 94.55 g/mol. Edit any field — others recompute live.
