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Molecule
Methan-D3-Amine, Hydrochloride
CAS: 7436-22-8 · CH6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7436-22-8
- Molecular Formula
- CH6ClN
- Molecular Mass
- 70.54 g/mol
Identifiers
CAS Registry Number
7436-22-8
SMILES
Cl.[2H]C([2H])([2H])N
InChI Key
NQMRYBIKMRVZLB-NIIDSAIPSA-N
InChI
InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H/i1D3;
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
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 | |
| 70.5373 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 |
| -0.0033 | RDKit | |
| Molar Refractivity | 17.359400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 67.516 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 70.54 g/mol. Edit any field — others recompute live.
