3-pyridinecarbonitrile, 2-chloro-6-methyl-
2-Chloro-3-cyano-6-methylpyridine
CAS: 28900-10-9
Molecular Formula: C7H5ClN2
3-pyridinecarbonitrile, 2-chloro-6-methyl- - Names and Identifiers
| Name | 2-Chloro-3-cyano-6-methylpyridine |
| Synonyms | AKOS BBS-00008244 TIMTEC-BB SBB006618 IFLAB-BB F3250-0678 2-CHLORO-6-METHYLNICOTINONITRILE 2-Chloro-6-methylnicotinonitrile 2-CHLORO-3-CYANO-6-METHYLPYRIDINE 2-Chloro-3-cyano-6-methylpyridine 2-chloro-6-methylpyridine-3-carbonitrile 2-Chloro-6-methyl-3-pyridinecarbonitrile 2-CHLORO-6-METHYL-3-PYRIDINECARBONITRILE 3-pyridinecarbonitrile, 2-chloro-6-methyl- |
| CAS | 28900-10-9 |
| EINECS | 628-229-7 |
| InChI | InChI=1/C7H5ClN2/c1-5-2-3-6(4-9)7(8)10-5/h2-3H,1H3 |
| InChIKey | YSBNBAYNISAUIT-UHFFFAOYSA-N |
3-pyridinecarbonitrile, 2-chloro-6-methyl- - Physico-chemical Properties
| Molecular Formula | C7H5ClN2 |
| Molar Mass | 152.58 |
| Density | 1.2763 (rough estimate) |
| Melting Point | 114-116 °C (lit.) |
| Boling Point | 140-145 °C (lit.) |
| Flash Point | 122°C |
| Solubility | Chloroform, Methanol |
| Vapor Presure | 0.00434mmHg at 25°C |
| Appearance | Pale yellow to brown crystalline flakes or needles |
| Color | Pale Yellow |
| BRN | 120414 |
| pKa | -1.21±0.10(Predicted) |
| Storage Condition | Keep in dark place,Sealed in dry,Room Temperature |
| Refractive Index | 1.5500 (estimate) |
| MDL | MFCD00082767 |
3-pyridinecarbonitrile, 2-chloro-6-methyl- - Risk and Safety
| Risk Codes | R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S37/39 - Wear suitable gloves and eye/face protection S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S22 - Do not breathe dust. |
| UN IDs | 3276 |
| WGK Germany | 3 |
| HS Code | 29333990 |
| Hazard Note | Toxic |
| Hazard Class | 6.1 |
| Packing Group | III |
3-pyridinecarbonitrile, 2-chloro-6-methyl- - Reference Information
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| Use | 2-chloro-6-methyl-3-pyridinonitrile can be used as an intermediate in pharmaceutical synthesis, which can be prepared by reacting with 6-methyl-2-oxo-1, 2-dihydropyridine-3-nitrile under the action of phosphorus chloride, it can be used to prepare intermediate compound 2-chloro-6-methyl-3-pyridine formaldehyde. 2-chloro-6-methyl-3-pyridinonitrile is a block used to synthesize various bioactive compounds, which can be used to prepare 2-(alkyloxycarbonyl)-3-aniline benzo [B] thiophene and thiophene [2,3-b] pyridine and other new potent anticancer drugs. |
| Preparation | Add 6-methyl-2-oxo-1, 2-dihydropyridine-3-nitrile (45.0g,335mmol) to phosphorus chloride (652g,4250mmol), and stir the mixture at 130°C for 2 hours, dissolve the residue obtained from the concentrated reaction solution in methylene chloride, 4M sodium hydroxide aqueous solution was added until the pH reached 8, the organic layer was separated, washed with saturated brine and dried with anhydrous sodium sulfate, and the solvent was distilled under reduced pressure to obtain 2-chloro-6-methyl-3-pyridinonitrile (51.0g,99%). |
| application | 2-chloro-6-methyl-3-pyridinonitrile can be used as an intermediate in pharmaceutical synthesis and can be used to prepare intermediate compound 2-chloro-6-methyl-3-pyridine formaldehyde: hydrogen diisobutyl aluminum (1M toluene solution, 242mL,242mmol) was added to a solution of 2-chloro-6-methyl-3-pyridinonitrile (35.0g,230mmol) in 300mL of toluene. After stirring at -60°C for 30 minutes, the mixture is stirred at room temperature for 1.5 hours; within 1 hour, the mixed solution of 350mL of 2M sulfuric acid aqueous solution and 200mL of tetrahydrofuran is added dropwise to the reaction solution cooled to -50°C. After the dropwise addition is completed, the mixture is stirred at room temperature for 18 hours, then 200mL of ethyl acetate is added, the separated organic layer is washed with saturated brine, and dried with sodium sulfate, the solvent was evaporated to obtain the crude product 2-chloro-6-methyl-3-pyridine formaldehyde. |
Last Update：2024-04-09 02:00:08
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