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Trichloroacetonitrile
CAS: 545-06-2 | C2Cl3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
545-06-2
Molecular Formula:
C2Cl3N
Molecular Mass:
144.39 g/mol
Names and Synonyms:
Trichloroacetonitrile
Acetonitrile, 2,2,2-trichloro-
Acetonitrile, trichloro-
2,2,2-Trichloroacetonitrile
Trichloroacetonitrile
Trichloromethyl cyanide
Tritox
Cyanotrichloromethane
Trichlorocyanomethane
NSC 66405
Cl3CCN
Identifiers:
SMILES:
N#CC(Cl)(Cl)Cl
InChI:
InChI=1S/C2Cl3N/c3-2(4,5)1-6
Key Properties
Boiling Point
85.7 °C
CAS Common Chemistry
Melting Point
-42 °C
CAS Common Chemistry
Density
1.44 g/cm³
CAS Common Chemistry
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 | 144.39 g/mol | CAS Common Chemistry |
| 144.388 g/mol | RDKit | |
| 142.90963204 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.44 g/cm3 @ Temp: 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 |
| Molar Refractivity | 25.903 | RDKit |
