3-Chloropyrazine-2-carbonitrile
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3-Chloropyrazine-2-carbonitrile
structure -
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CAS No:
55557-52-3
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Formula:
C5H2ClN3
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Chemical Name:
3-Chloropyrazine-2-carbonitrile
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Synonyms:
BUTTPARK 29\04-93;3-CHLOROPYRAZINE-2-CARBONITRILE;2-CHLORO-3-CYANOPYRAZINE;3-Chloro-2-cyanopyrazine;3-Chloropyrazine-2-carbonitrile, 95+%;2-Chloro-3-cyanopyrazine 95%+;3-chloropyrazin-2-carbonitrile;3-Chloro-2-pyrazinecarbonitrile
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CAS No:
3-Chloropyrazine-2-carbonitrile Basic Attributes
139.54
138.993729
1592732-453-0
158245
DTXSID20303404
2933990090
Safety Information
3276
20/21/22-36/37/38-41-37/38-22
26-36/37/39-39
Xn
Harmful
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Chloropyrazine-2-carbonitrile Use and Manufacturing
To a solution of pyrazine-2-carbonitrile 13 (6.90 g, 65.65 mmol) in toluene (48 mL) and DMF (5 mL) was added sulfuryl chloride (21.2 mL, 260.8 mmol) over 10 min. The reaction mixture was stirred for 30 min in an ice bath, then allowed to warm up to room temperature gradually, after which it was stirred for 5 h. The toluene layer was decanted, and the reddish oil residue was extracted three times with diethyl ether. The combined toluene and ether layers were quenched with ice water and cooled in an ice bath. The combined layers were then neutralized with solid NaHCOAt 0 , a solution of 3-hydroxy-2-carboxamide (5g, 37mmol) in chlorobenzene (20 mL) was added dropwise phosphorus oxychloride (2mL, 40mmol) and diisopropylethylamine (3.5mL, 80mmol), dropwise addition, the reaction mixture was stirred overnight at 90 placed.After the reaction, the reaction solution was concentrated under reduced pressure the reaction solution, the residue was diluted with 20mL water, (20mL x 3) and extracted with EtOAc, the combined organic phases were dried over anhydrous sodium sulfate, and then concentrated under reduced pressure, the residue was purified by silica gel column chromatography ( eluant: PE / EtOAc (V / V) = 10/1) to give the title compound as a white solid (4.5g, 79percent).At 0 , a solution of 3-hydroxy-2-carboxamide (5g, 37mmol) in chlorobenzene (20 mL) was added phosphorus oxychloride (2mL, 40mmol)And diisopropylethylamine (3.5mL, 80mmol), dropwise addition, the reaction mixture was stirred overnight at 90 placed. After the reaction, the reaction solution under reduced pressureConcentrated, then diluted with 20mL of water was added, the resulting mixture was extracted with EtOAc (20mL x 3), the combined organic phases were dried over anhydrous sodium sulfate, Then filtered and concentrated under reduced pressure, and finally the residue was purified by silica gel column chromatography (eluent: PE / EtOAc (V / V) = 10/1) to give a white solidThe title compound (4.5g, 79percent).
Computed Properties
Molecular Weight:139.54
XLogP3:1.3
Hydrogen Bond Acceptor Count:3
Exact Mass:138.9937248
Monoisotopic Mass:138.9937248
Topological Polar Surface Area:49.6
Heavy Atom Count:9
Complexity:138
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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