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1-Methylguanidine Hydrochloride
CAS: 21770-81-0 | C2H8ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21770-81-0
Molecular Formula:
C2H8ClN3
Molecular Weight:
109.56 g/mol
Names and Synonyms:
1-Methylguanidine Hydrochloride
Guanidine, N-methyl-, hydrochloride (1:1)
Guanidine, methyl-, monohydrochloride
N-Methylguanidine monohydrochloride
1-Methylguanidine hydrochloride
N-Methylguanidine hydrochloride
Methylguanidinium chloride
Identifiers:
SMILES:
CNC(=N)N.Cl
InChI:
InChI=1S/C2H7N3.ClH/c1-5-2(3)4;/h1H3,(H4,3,4,5);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 | 109.56 g/mol | Legacy Database |
| cas-canonical-smile | Cl.N=C(N)NC None | Legacy Database |
| cas-inchi | InChI=1S/C2H7N3.ClH/c1-5-2(3)4;/h1H3,(H4,3,4,5);1H None | Legacy Database |
| cas-inchi-key | InChIKey=VJQCNCOGZPSOQZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Methylguanidine hydrochloride None | Legacy Database |
| LogP | -0.4789299999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.56 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.04067493599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 61.900000000000006 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.2218 | RDKit |
