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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 Mass:
134.95 g/mol
Names and Synonyms:
2,2-Dichloropropanedinitrile
NSC 89686
2,2-Dichloromalononitrile
2,2-Dichloro-malononitrile
Propanedinitrile, 2,2-dichloro-
Malononitrile, dichloro-
Propanedinitrile, dichloro-
2,2-Dichloropropanedinitrile
Dichlorodicyanomethane
Dichloromalononitrile
Dichloromalonodinitrile
Identifiers:
SMILES:
N#CC(Cl)(Cl)C#N
InChI:
InChI=1S/C3Cl2N2/c4-3(5,1-6)2-7
Key Properties
Boiling Point
97 °C
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 | 134.95 g/mol | CAS Common Chemistry |
| 134.953 g/mol | RDKit | |
| 133.94385336 g/mol | RDKit | |
| Boiling Point | 97 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(Cl)(Cl)C#N | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl2N2/c4-3(5,1-6)2-7 | CAS Common Chemistry |
| InChI Key | InChIKey=NCWGPYPDPWOJKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dichloropropanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.20746 | RDKit |
| Molar Refractivity | 25.662999999999997 | RDKit |
