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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 Mass:
44.07 g/mol
Names and Synonyms:
Acetonitrile-D3
Acetonitrile-2,2,2-d3
Acetonitrile-d3
Methyl-d3 cyanide
Trideuteroacetonitrile
Perdeuteroacetonitrile
Trideuterioacetonitrile
Perdeuterioacetonitrile
d3-Acetonitrile
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 44.07 g/mol | CAS Common Chemistry |
| 44.071305334 g/mol | RDKit | |
| 44.045379334 g/mol | RDKit | |
| Canonical SMILES | N#CC | CAS Common Chemistry |
| InChI | InChI=1S/C2H3N/c1-2-3/h1H3/i1D3 | CAS Common Chemistry |
| InChI Key | InChIKey=WEVYAHXRMPXWCK-FIBGUPNXSA-N | CAS Common Chemistry |
| Name | Acetonitrile-d3 | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 0.52988 | RDKit |
| Molar Refractivity | 11.286999999999999 | RDKit |
