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Molecule
Trichloroacetonitrile
CAS: 545-06-2 · C2Cl3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 545-06-2
- Molecular Formula
- C2Cl3N
- Molecular Mass
- 144.39 g/mol
Identifiers
CAS Registry Number
545-06-2
SMILES
N#CC(Cl)(Cl)Cl
InChI Key
DRUIESSIVFYOMK-UHFFFAOYSA-N
InChI
InChI=1S/C2Cl3N/c3-2(4,5)1-6
Names and Synonyms
- Trichloroacetonitrile Common Name
- Acetonitrile, 2,2,2-trichloro- Synonym
- Acetonitrile, trichloro- Synonym
- 2,2,2-Trichloroacetonitrile Synonym
- Trichloroacetonitrile Synonym
- Trichloromethyl cyanide Synonym
- Tritox Synonym
- Cyanotrichloromethane Synonym
- Trichlorocyanomethane Synonym
- NSC 66405 Synonym
- Cl3CCN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.39 g/mol | CAS Common Chemistry |
| 144.388 g/mol | RDKit | |
| 144.379 g/mol | chempirical lib | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.44 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trichloroacetonitrile | CAS Common Chemistry |
| Boiling Point | 85.7 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2Cl3N/c3-2(4,5)1-6 | CAS Common Chemistry |
| InChI Key | InChIKey=DRUIESSIVFYOMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -42 °C | CAS Common Chemistry |
| Name | Trichloroacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.88018 | RDKit |
| 1.8802 | RDKit | |
| 1.82 | chempirical lib | |
| Molar Refractivity | 25.903 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 142.90963204 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| 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 = 144.39 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
