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Molecule
2,2-Dichloropropanedinitrile
CAS: 13063-43-9 · C3Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13063-43-9
- Molecular Formula
- C3Cl2N2
- Molecular Mass
- 134.95 g/mol
Identifiers
CAS Registry Number
13063-43-9
SMILES
N#CC(Cl)(Cl)C#N
InChI Key
NCWGPYPDPWOJKC-UHFFFAOYSA-N
InChI
InChI=1S/C3Cl2N2/c4-3(5,1-6)2-7
Names and Synonyms
- 2,2-Dichloropropanedinitrile Systematic Name
- NSC 89686 Synonym
- 2,2-Dichloromalononitrile Synonym
- 2,2-Dichloro-malononitrile Synonym
- Propanedinitrile, 2,2-dichloro- Synonym
- Malononitrile, dichloro- Synonym
- Propanedinitrile, dichloro- Synonym
- 2,2-Dichloropropanedinitrile Synonym
- Dichlorodicyanomethane Synonym
- Dichloromalononitrile Synonym
- Dichloromalonodinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.95 g/mol | CAS Common Chemistry |
| 134.953 g/mol | RDKit | |
| 134.947 g/mol | chempirical lib | |
| 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 |
| 1.2075 | RDKit | |
| Molar Refractivity | 25.662999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 133.94385336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 134.95 g/mol. Edit any field — others recompute live.
