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2,6-Dichloro-4-Methyl-3-Pyridinecarbonitrile
CAS: 875-35-4 | C7H4Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
875-35-4
Molecular Formula:
C7H4Cl2N2
Molecular Mass:
187.03 g/mol
Names and Synonyms:
2,6-Dichloro-4-Methyl-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 2,6-dichloro-4-methyl-
Nicotinonitrile, 2,6-dichloro-4-methyl-
2,6-Dichloro-4-methyl-3-pyridinecarbonitrile
3-Cyano-2,6-dichloro-4-methylpyridine
2,6-Dichloro-3-cyano-4-methylpyridine
2,6-Dichloro-4-methylnicotinonitrile
Dicnil
NSC 19881
Identifiers:
SMILES:
Cc1cc(Cl)nc(Cl)c1C#N
InChI:
InChI=1S/C7H4Cl2N2/c1-4-2-6(8)11-7(9)5(4)3-10/h2H,1H3
Key Properties
Boiling Point
116-118 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
110-110.5 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 187.03 g/mol | CAS Common Chemistry |
| 187.029 g/mol | RDKit | |
| 185.975153488 g/mol | RDKit | |
| Boiling Point | 116-118 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C(Cl)=NC(Cl)=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2N2/c1-4-2-6(8)11-7(9)5(4)3-10/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LSPMHHJCDSFAAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-110.5 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-methyl-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.568500000000001 | RDKit |
| Molar Refractivity | 43.70900000000001 | RDKit |
