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Molecule
Methyl-D3 Iodide
CAS: 865-50-9 · CH3I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 865-50-9
- Molecular Formula
- CH3I
- Molecular Mass
- 144.96 g/mol
Identifiers
CAS Registry Number
865-50-9
SMILES
[2H]C([2H])([2H])I
InChI Key
INQOMBQAUSQDDS-FIBGUPNXSA-N
InChI
InChI=1S/CH3I/c1-2/h1H3/i1D3
Names and Synonyms
- Methyl-D3 Iodide Common Name
- Methane-d3, iodo- Synonym
- Iodomethane-d3 Synonym
- Trideuteromethyl iodide Synonym
- Methyl-d3 iodide Synonym
- Trideuterioiodomethane Synonym
- Trideuteriomethyl iodide Synonym
- Perdeuteriomethyl iodide Synonym
- Perdeuteroiodomethane Synonym
- Iodotrideuteriomethane Synonym
- Methyl iodide (CD3I) Synonym
- Trideutero(iodo)methane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.96 g/mol | CAS Common Chemistry |
| 144.957305334 g/mol | RDKit | |
| 144.946778334 g/mol | RDKit | |
| 144.9573 g/mol | RDKit | |
| InChI Key | InChIKey=INQOMBQAUSQDDS-FIBGUPNXSA-N | CAS Common Chemistry |
| Canonical SMILES | IC | CAS Common Chemistry |
| InChI | InChI=1S/CH3I/c1-2/h1H3/i1D3 | CAS Common Chemistry |
| Name | Methyl-d3 iodide | CAS Common Chemistry |
| Heavy Atom Count | 2 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.0512000000000001 | RDKit |
| 1.0512 | RDKit | |
| Molar Refractivity | 19.944 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 141.939 g/mol | chempirical lib |
| Boiling Point | 40-42 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 144.96 g/mol. Edit any field — others recompute live.
