Back to Search
2,5-Dichloro-4,6-Dimethyl-3-Pyridinecarbonitrile
CAS: 91591-63-8 | C8H6Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91591-63-8
Molecular Formula:
C8H6Cl2N2
Molecular Mass:
201.06 g/mol
Names and Synonyms:
2,5-Dichloro-4,6-Dimethyl-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 2,5-dichloro-4,6-dimethyl-
2,5-Dichloro-4,6-dimethyl-3-pyridinecarbonitrile
NSC 341973
2,5-Dichloro-4,6-dimethylnicotinonitrile
2,5-Dichloro-3-cyano-4,6-dimethylpyridine
Identifiers:
SMILES:
Cc1nc(Cl)c(C#N)c(C)c1Cl
InChI:
InChI=1S/C8H6Cl2N2/c1-4-6(3-11)8(10)12-5(2)7(4)9/h1-2H3
Key Properties
Melting Point
67-68 °C @ Solvent: Hexane
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 | 201.06 g/mol | CAS Common Chemistry |
| 201.05599999999998 g/mol | RDKit | |
| 199.990803552 g/mol | RDKit | |
| Canonical SMILES | N#CC1=C(Cl)N=C(C(Cl)=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2N2/c1-4-6(3-11)8(10)12-5(2)7(4)9/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCGWYTUBYASPFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 2,5-Dichloro-4,6-dimethyl-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 2.876920000000001 | RDKit |
| Molar Refractivity | 48.44600000000001 | RDKit |
