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Molecule
2,6-Dichloro-4-Methyl-3-Pyridinecarbonitrile
CAS: 875-35-4 · C7H4Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 875-35-4
- Molecular Formula
- C7H4Cl2N2
- Molecular Mass
- 187.03 g/mol
Identifiers
CAS Registry Number
875-35-4
SMILES
Cc1cc(Cl)nc(Cl)c1C#N
InChI Key
LSPMHHJCDSFAAY-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl2N2/c1-4-2-6(8)11-7(9)5(4)3-10/h2H,1H3
Names and Synonyms
- 2,6-Dichloro-4-Methyl-3-Pyridinecarbonitrile Systematic Name
- 3-Pyridinecarbonitrile, 2,6-dichloro-4-methyl- Synonym
- Nicotinonitrile, 2,6-dichloro-4-methyl- Synonym
- 2,6-Dichloro-4-methyl-3-pyridinecarbonitrile Synonym
- 3-Cyano-2,6-dichloro-4-methylpyridine Synonym
- 2,6-Dichloro-3-cyano-4-methylpyridine Synonym
- 2,6-Dichloro-4-methylnicotinonitrile Synonym
- Dicnil Synonym
- NSC 19881 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.03 g/mol | CAS Common Chemistry |
| 187.029 g/mol | RDKit | |
| 187.023 g/mol | chempirical lib | |
| 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 |
| 2.5685 | RDKit | |
| Molar Refractivity | 43.70900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 185.975153488 g/mol | RDKit |
| Boiling Point | 116-118 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 187.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Cl2N2.
