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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 Weight:
70.53730533400001 g/mol
Names and Synonyms:
Methan-D3-Amine, Hydrochloride
Synonym
Methan-d3-amine, hydrochloride
Synonym
Methyl-d3-amine, hydrochloride
Synonym
Methyl-d3-ammonium chloride
Synonym
Methyl-d3-amine monohydrochloride
Synonym
Monomethyl-d3-ammonium chloride
Synonym
Identifiers:
SMILES:
Cl.[2H]C([2H])([2H])N
InChI:
InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H/i1D3;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
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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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 70.53730533400001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 70.03770710999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.003299999999999914 | RDKit |
| molecular_mass | 70.54 g/mol | Legacy Database |
| cas-canonical-smile | Cl.NC None | Legacy Database |
| cas-inchi | InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H/i1D3; None | Legacy Database |
| cas-inchi-key | InChIKey=NQMRYBIKMRVZLB-NIIDSAIPSA-N None | Legacy Database |
| cas-melting-point | 215-220 °C @ Solvent: Ethanol, Acetone None | Legacy Database |
| cas-name | Methan-d3-amine, hydrochloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.359400000000004 | RDKit |