85216-54-2|2-hydroxy-6-methyl-5-nitronicotinonitrile| Ambeed

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CAS No. :	85216-54-2
Formula :	C₇H₅N₃O₃
M.W :	179.13
SMILES Code :	N#CC1=C(O)N=C(C)C([N+]([O-])=O)=C1

Yield	Reaction Conditions	Operation in experiment
87%	With trichlorophosphate; In 1,4-dioxane; at 80℃; for 1.0h;	General procedure: To a solution of 9a-9h (10 mmol) in 10 mL of 1,4-dioxane, POCl3(2.3 mL, 25 mmol) was added dropwise. The reaction mixture wasstirred at 80 C for 1 h. After cooled to room temperature, themixture was poured to 50 mL of ice water. 20 N NaOH aqueoussolutionwas added to adjust pH = 7. Solid was precipitated, filteredand purified by column chromatography (eluent: petroleum ether/ethyl acetate = 10:1) to provide the title compound. 1H NMR and13C NMR data of selected products are shown as follows.
80%	With phosphorus pentachloride; trichlorophosphate; at 100℃; for 20.0h;	Phosphorus oxychloride (64 mL, 689 mmol) was added to 6-dimethyl-5-nitro-2-oxo- l,2-dihydropyridine-3-carbonitrile (19.5 g, 107 mmol). To this mixture, phosphorus pentachloride (20.81 g, 100 mmol) was added and reaction mixture was heated to 100 C for 20 h. Reaction mixture was cooled and poured in ice-water mixture. The precipitate obtained was filtered washed with water and dried to obtain 2-chloro-6-methyl-5-nitronicotinonitrile. Yield: 80 %; *H NMR (300 MHz, DMSO-d6): delta 10.45 (s, 1H), 2.77 (s, 3H); MS (ES): m z 198.1 (M+l).

Precautionary Statements-General
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Prevention
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P222	Do not allow contact with air.
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Response
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P321
P322
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P378
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P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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P370 + P378	In case of fire:
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Storage
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P401
P402	Store in a dry place.
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P422
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Disposal
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Physical hazards
Code	Phrase
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
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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
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
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H318	Causes serious eye damage
H319	Causes serious eye irritation
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H351	Suspected of causing cancer
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H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 85216-54-2

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CAS No.: 85216-54-2

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