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Molecule
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
Identifiers
CAS Registry Number
2206-26-0
SMILES
[2H]C([2H])([2H])C#N
InChI Key
WEVYAHXRMPXWCK-FIBGUPNXSA-N
InChI
InChI=1S/C2H3N/c1-2-3/h1H3/i1D3
Names and Synonyms
- Acetonitrile-D3 Common Name
- Acetonitrile-2,2,2-d3 Synonym
- Acetonitrile-d3 Synonym
- Methyl-d3 cyanide Synonym
- Trideuteroacetonitrile Synonym
- Perdeuteroacetonitrile Synonym
- Trideuterioacetonitrile Synonym
- Perdeuterioacetonitrile Synonym
- d3-Acetonitrile Synonym
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 | |
| 44.0713 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 |
| 0.5299 | RDKit | |
| Molar Refractivity | 11.286999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 41.053 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
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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 = 44.07 g/mol. Edit any field — others recompute live.
