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Methan-D3-Amine, Hydrochloride
CAS: 7436-22-8 | CH6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7436-22-8
Molecular Formula:
CH6ClN
Molecular Mass:
70.54 g/mol
Names and Synonyms:
Methan-D3-Amine, Hydrochloride
Methan-d3-amine, hydrochloride
Methyl-d3-amine, hydrochloride
Methyl-d3-ammonium chloride
Methyl-d3-amine monohydrochloride
Monomethyl-d3-ammonium chloride
Identifiers:
SMILES:
Cl.[2H]C([2H])([2H])N
InChI:
InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H/i1D3;
Key Properties
Melting Point
215-220 °C @ Solvent: Ethanol, Acetone
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.54 g/mol | CAS Common Chemistry |
| 70.53730533400001 g/mol | RDKit | |
| 70.03770710999999 g/mol | RDKit | |
| Canonical SMILES | Cl.NC | CAS Common Chemistry |
| InChI | InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H/i1D3; | CAS Common Chemistry |
| InChI Key | InChIKey=NQMRYBIKMRVZLB-NIIDSAIPSA-N | CAS Common Chemistry |
| Melting Point | 215-220 °C @ Solvent: Ethanol, Acetone | CAS Common Chemistry |
| Name | Methan-d3-amine, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | -0.003299999999999914 | RDKit |
| Molar Refractivity | 17.359400000000004 | RDKit |
