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Dichloroacetonitrile
CAS: 3018-12-0 | C2HCl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3018-12-0
Molecular Formula:
C2HCl2N
Molecular Mass:
109.94 g/mol
Names and Synonyms:
Dichloroacetonitrile
Acetonitrile, dichloro-
Dichloroacetonitrile
Dichloromethyl cyanide
NSC 60511
2,2-Dichloroacetonitrile
Identifiers:
SMILES:
N#CC(Cl)Cl
InChI:
InChI=1S/C2HCl2N/c3-2(4)1-5/h2H
Key Properties
Boiling Point
112.5 °C
CAS Common Chemistry
Density
1.37 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 | 109.94 g/mol | CAS Common Chemistry |
| 109.94300000000001 g/mol | RDKit | |
| 108.948604392 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.369 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 112.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2HCl2N/c3-2(4)1-5/h2H | CAS Common Chemistry |
| InChI Key | InChIKey=STZZWJCGRKXEFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dichloroacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.31368 | RDKit |
| Molar Refractivity | 21.106999999999996 | RDKit |
