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Methyl-D3 Iodide
CAS: 865-50-9 | CH3I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
865-50-9
Molecular Formula:
CH3I
Molecular Weight:
144.957305334 g/mol
Names and Synonyms:
Methyl-D3 Iodide
Trideutero(iodo)methane
Methyl iodide (CD3I)
Iodotrideuteriomethane
Perdeuteroiodomethane
Perdeuteriomethyl iodide
Trideuteriomethyl iodide
Trideuterioiodomethane
Methyl-d3 iodide
Trideuteromethyl iodide
Iodomethane-d3
Methane-d3, iodo-
Identifiers:
SMILES:
[2H]C([2H])([2H])I
InChI:
InChI=1S/CH3I/c1-2/h1H3/i1D3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.957305334 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.946778334 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 2 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0512000000000001 | RDKit |
| molecular_mass | 144.96 g/mol | Legacy Database |
| cas-inchi-key | InChIKey=INQOMBQAUSQDDS-FIBGUPNXSA-N None | Legacy Database |
| cas-boiling-point | 40-42 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | IC None | Legacy Database |
| cas-inchi | InChI=1S/CH3I/c1-2/h1H3/i1D3 None | Legacy Database |
| cas-name | Methyl-d3 iodide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.944 | RDKit |
