159727-88-5|2-Cyano-3-methylpyridine 1-oxide| Ambeed

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CAS No. :	159727-88-5
Formula :	C₇H₆N₂O
M.W :	134.14
SMILES Code :	N#CC1=C(C)C=CC=[N+]1[O-]
MDL No. :	MFCD20923371
InChI Key :	OTXYVTPSEMLVLS-UHFFFAOYSA-N
Pubchem ID :	45079822

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H312-H315-H319-H332-H335
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Yield	Reaction Conditions	Operation in experiment
		Step 2. 6-Chloro-3-methylpyridine-2-carbonitrile3-Methylpyridme-2-carbordtrile 1 -oxide (8.42 g, 62.8 mmol) was stirred in refluxing POCl3 (60 mL, 646 mmol) for 6 hours. The mixture was cooled to room temperature and slowly poured into ice- water. The resulting beige precipitate was collected by filtration to give the title compound.1H NMR (600 MHz, CDCl3): delta 7.62 (d, J- 8.4 Hz, 1 H), 7.43 (d, J- 8.4 Hz, 1 H), 2.53 (s, 3 H).
	With trichlorophosphate; In toluene; at 90.0℃; for 1.5h;	To a round bottom flask is added 3-methyl-l-oxo-pyridine-2- carbonitrile (16.2 g, 120.77 mmoles), toluene (8 mL), and phosphoryl chloride (16.83 mL; 181.2 mmoles). The mixture is stirred at 90 C for 90 minutes, cooled to RT, and added dropwise to aqueous 2M KH2PO4 (483 mL; 966 mmoles). The mixture is stirred 30 minutes, and the layers are separated. The organic layer is dried over MgS04, filtered, and concentrated to 6-chloro-3-methyl-pyridine-2-carbonitril: Mass spectrum (m/z): 153.0 (M+H)+. Phenylboronic acid (17.94 g, 144.9 mmoles), toluene (130 mL), sodium carbonate (190.2 g, 362.31 mmoles), bis(triphenylphosphine)palladium(II) chloride (856 mg; 1.21 mmoles) are added to this crude material. The mixture is stirred at 80C for 1 hour and cooled to RT. The layers are separated, and the organic layer is dried over MgS04, filtered, and concentrated. The material was purified by silica gel chromatography (400 g ISCO cartridge) using methylene chloride in hexanes from 20 to 100% to afford 3-methyl-6-phenyl-pyridine-2-carbonitrile (6.7 g, 28.6%). Mass spectrum (m/z): 195.1 (M+H)+.
	With trichlorophosphate; for 1h;Reflux;	A mixture of the product from Step 1 (1.2 g, 8.95 mmol) in POCl3 (29.7 g, 194 mmol) was stirred at reflux for 1 h. The mixture was cooled to RT, poured into 50 mL of water, and basified with saturated, aqueous NaHCC to pH 7-8, and extracted with EtOAc (100 mL). The organic phase was washed with brine (50 mL), dried over Na2SC>4, filtered, and concentrated in vacuo to give the title compound as a solid, which was used in the next step without further purification. LRMS m/z (M+H) 153.1 found, 153.0 required.

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CAS No.: 159727-88-5

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CAS No.: 159727-88-5

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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed