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6-Chloro-4-Methyl-3-Pyridinecarbonitrile
CAS: 66909-35-1 | C7H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66909-35-1
Molecular Formula:
C7H5ClN2
Molecular Mass:
152.58 g/mol
Names and Synonyms:
6-Chloro-4-Methyl-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 6-chloro-4-methyl-
6-Chloro-4-methyl-3-pyridinecarbonitrile
2-Chloro-4-methyl-5-pyridinecarbonitrile
6-Chloro-4-methylpyridine-3-carbonitrile
6-Chloro-4-methylnicotinonitrile
Identifiers:
SMILES:
Cc1cc(Cl)ncc1C#N
InChI:
InChI=1S/C7H5ClN2/c1-5-2-7(8)10-4-6(5)3-9/h2,4H,1H3
Key Properties
Melting Point
108-109 °C @ Solvent: Water, 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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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 | 152.58 g/mol | CAS Common Chemistry |
| 152.584 g/mol | RDKit | |
| 152.01412584 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CN=C(Cl)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2/c1-5-2-7(8)10-4-6(5)3-9/h2,4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWLWCFHFMYBZKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 6-Chloro-4-methyl-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.9150999999999998 | RDKit |
| Molar Refractivity | 38.69900000000001 | RDKit |
