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Molecule
1-Methylguanidine Hydrochloride
CAS: 21770-81-0 · C2H8ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21770-81-0
- Molecular Formula
- C2H8ClN3
- Molecular Mass
- 109.56 g/mol
Identifiers
CAS Registry Number
21770-81-0
SMILES
CNC(=N)N.Cl
InChI Key
VJQCNCOGZPSOQZ-UHFFFAOYSA-N
InChI
InChI=1S/C2H7N3.ClH/c1-5-2(3)4;/h1H3,(H4,3,4,5);1H
Names and Synonyms
- 1-Methylguanidine Hydrochloride Synonym
- Guanidine, N-methyl-, hydrochloride (1:1) Synonym
- Guanidine, methyl-, monohydrochloride Synonym
- N-Methylguanidine monohydrochloride Synonym
- 1-Methylguanidine hydrochloride Synonym
- N-Methylguanidine hydrochloride Synonym
- Methylguanidinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.56 g/mol | CAS Common Chemistry |
| 109.557 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=C(N)NC | CAS Common Chemistry |
| InChI | InChI=1S/C2H7N3.ClH/c1-5-2(3)4;/h1H3,(H4,3,4,5);1H | CAS Common Chemistry |
| InChI Key | InChIKey=VJQCNCOGZPSOQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methylguanidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.900000000000006 Ų | RDKit |
| 61.9 Ų | RDKit | |
| LogP | -0.4789299999999999 | RDKit |
| -0.4789 | RDKit | |
| Molar Refractivity | 28.2218 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 109.04067493599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 109.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H8ClN3.
