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Molecule
6-Chloro-4-Methyl-3-Pyridinecarbonitrile
CAS: 66909-35-1 · C7H5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66909-35-1
- Molecular Formula
- C7H5ClN2
- Molecular Mass
- 152.58 g/mol
Identifiers
CAS Registry Number
66909-35-1
SMILES
Cc1cc(Cl)ncc1C#N
InChI Key
DWLWCFHFMYBZKE-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2/c1-5-2-7(8)10-4-6(5)3-9/h2,4H,1H3
Names and Synonyms
- 6-Chloro-4-Methyl-3-Pyridinecarbonitrile Synonym
- 3-Pyridinecarbonitrile, 6-chloro-4-methyl- Synonym
- 6-Chloro-4-methyl-3-pyridinecarbonitrile Synonym
- 2-Chloro-4-methyl-5-pyridinecarbonitrile Synonym
- 6-Chloro-4-methylpyridine-3-carbonitrile Synonym
- 6-Chloro-4-methylnicotinonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.58 g/mol | CAS Common Chemistry |
| 152.584 g/mol | RDKit | |
| 152.581 g/mol | chempirical lib | |
| 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 |
| 1.9151 | RDKit | |
| Molar Refractivity | 38.69900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 152.01412584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 152.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClN2.
