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2,2-Dichloropropanedinitrile
CAS: 13063-43-9 | C3Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13063-43-9
Molecular Formula:
C3Cl2N2
Molecular Weight:
134.953 g/mol
Names and Synonyms:
2,2-Dichloropropanedinitrile
Dichloromalonodinitrile
Dichloromalononitrile
Dichlorodicyanomethane
2,2-Dichloropropanedinitrile
Propanedinitrile, dichloro-
Malononitrile, dichloro-
Propanedinitrile, 2,2-dichloro-
2,2-Dichloro-malononitrile
2,2-Dichloromalononitrile
NSC 89686
Identifiers:
SMILES:
N#CC(Cl)(Cl)C#N
InChI:
InChI=1S/C3Cl2N2/c4-3(5,1-6)2-7
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.95 g/mol | Legacy Database |
| cas-boiling-point | 97 °C None | Legacy Database |
| cas-canonical-smile | N#CC(Cl)(Cl)C#N None | Legacy Database |
| cas-inchi | InChI=1S/C3Cl2N2/c4-3(5,1-6)2-7 None | Legacy Database |
| cas-inchi-key | InChIKey=NCWGPYPDPWOJKC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,2-Dichloropropanedinitrile None | Legacy Database |
| LogP | 1.20746 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.953 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.94385336 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 47.58 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.662999999999997 | RDKit |
