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Molecule
Methanimidamide, Hydrochloride (1:1)
CAS: 6313-33-3 · CH5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6313-33-3
- Molecular Formula
- CH5ClN2
- Molecular Mass
- 80.52 g/mol
Identifiers
CAS Registry Number
6313-33-3
SMILES
Cl.N=CN
InChI Key
NMVVJCLUYUWBSZ-UHFFFAOYSA-N
InChI
InChI=1S/CH4N2.ClH/c2-1-3;/h1H,(H3,2,3);1H
Names and Synonyms
- Methanimidamide, Hydrochloride (1:1) Systematic Name
- Methanimidamide, hydrochloride (1:1) Synonym
- Formamidine, monohydrochloride Synonym
- Methanimidamide, monohydrochloride Synonym
- Formamidine, hydrochloride Synonym
- Formamidinium chloride Synonym
- Methanimidamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 80.52 g/mol | CAS Common Chemistry |
| 80.51800000000001 g/mol | RDKit | |
| 80.518 g/mol | RDKit | |
| 80.515 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=CN | CAS Common Chemistry |
| InChI | InChI=1S/CH4N2.ClH/c2-1-3;/h1H,(H3,2,3);1H | CAS Common Chemistry |
| InChI Key | InChIKey=NMVVJCLUYUWBSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C | CAS Common Chemistry |
| Name | Methanimidamide, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 4 | 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 | -0.026029999999999887 | RDKit |
| -0.026 | RDKit | |
| Molar Refractivity | 20.219100000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 80.01412583999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 80.52 g/mol. Edit any field — others recompute live.
