Back to Search
Acetonitrile-D3
CAS: 2206-26-0 | C2H3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2206-26-0
Molecular Formula:
C2H3N
Molecular Weight:
44.071305334 g/mol
Names and Synonyms:
Acetonitrile-D3
Common Name
d3-Acetonitrile
Synonym
Perdeuterioacetonitrile
Synonym
Trideuterioacetonitrile
Synonym
Perdeuteroacetonitrile
Synonym
Trideuteroacetonitrile
Synonym
Methyl-d3 cyanide
Synonym
Acetonitrile-d3
Synonym
Acetonitrile-2,2,2-d3
Synonym
Identifiers:
SMILES:
[2H]C([2H])([2H])C#N
InChI:
InChI=1S/C2H3N/c1-2-3/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 44.07 g/mol | Legacy Database |
| cas-canonical-smile | N#CC None | Legacy Database |
| cas-inchi | InChI=1S/C2H3N/c1-2-3/h1H3/i1D3 None | Legacy Database |
| cas-inchi-key | InChIKey=WEVYAHXRMPXWCK-FIBGUPNXSA-N None | Legacy Database |
| cas-name | Acetonitrile-d3 None | Legacy Database |
| LogP | 0.52988 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 44.071305334 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 44.045379334 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 | 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 | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 11.286999999999999 | RDKit |