112749-49-2|1-Benzyl-3-bromo-1H-pyrrole-2,5-dione| Ambeed

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CAS No. :	112749-49-2
Formula :	C₁₁H₈BrNO₂
M.W :	266.09
SMILES Code :	O=C(C(Br)=C1)N(CC2=CC=CC=C2)C1=O
MDL No. :	MFCD22378460

Yield	Reaction Conditions	Operation in experiment
		Preparation 3:; 3-Bromo-1-benzyl-1H-pyrrole-2,5-dione; To a solution of 87.3 mmol of benzylamine in 345 ml of glacial acetic acid are added 87.3 mmol of 3-bromo-2,5-furanedione. The whole is carried under reflux for 16 hours under an argon atmosphere. The reaction mixture is evaporated under reduced pressure after the return to ambient temperature. The residue obtained is taken up with 310 ml of acetic acid to which 62.3 mmol of sodium acetate are added. The whole is again brought under reflux for 2 hours. After the return to ambient temperature, the reaction mixture is washed with 1 l of water and 500 ml of ether. The aqueous phase is then extracted with ether. The organic phases are washed with a saturated solution of sodium chloride (2.x.300 ml), water (2.x.500 ml), dried on magnesium sulfate, filtered and concentrated under reduced pressure. A silica gel chromatography (dichloromethane) makes it possible to insolate the expected product. Mass spectrometry (IC/NH3): m/z=283,29 [M+NH4]+
		1-benzyl-3-p-tolyl-1H-pyrrole-2,5-dione (15) A solution of <strong>[5926-51-2]bromomaleic anhydride</strong> (1 g, 5.7 mmol) and benzyl amine (0.7 mL, 6.8 mmol) in acetic acid (15 mL) was warmed to 50° C. and stirred overnight. The reaction was then cooled to room temperature, diluted with CH2Cl2 (50 mL) and washed with NaHCO3 (3.x.25 mL) and brine (25 mL). The organic layer was then dried (MgSO4), filtered and the solvent removed under reduced pressure. The residue was purified using gradient flash chromatography (0-100percent ethyl acetate in pet ether) to provide 1-benzyl-3-bromo-1H-pyrrole-2,5-dione (18). 1H NMR (400 MHz, CDCl3) delta 4.71 (s, 2H), 6.87 (s, 2H), 7.26-7.37 (m, 5H). A stirred solution of 1-benzyl-3-bromo-1H-pyrrole-2,5-dione (0.26 g, 1.0 mmol) and p-tolylboronic acid (0.16 g, 1.2 mmol) in dioxane (10 mL) was degassed with a stream of nitrogen for 10 minutes before being treated with CsF (0.39 g, 2.6 mmol) and C12Pd (dppf).CH2Cl2 (0.05 g, 0.06 mmol). The reaction was stirred at room temperature for 1 h then warmed to 40° C. for 1 h. The mixture was then cooled, diluted with CH2Cl2 (30 mL) and filtered through a pad of celite. The filtrate was concentrated under reduced pressure and purified using gradient flash chromatography (0-10percent ethyl acetate in pet ether) to provide the title compound 15.1H NMR (400 MHz, CDCl3) delta 2.40 (s, 3H), 4.73 (s, 2H), 6.68 (s, 1H), 7.24-7.34 (m, 5H), 7.38-7.40 (m, 2H), 7.82-7.84 (m, 2H). 13C NMR (100 MHz, CDCl3) delta 21.6, 41.6, 122.7, 126.0, 127.8, 128.5, 128.6, 128.7, 129.7, 136.5, 141.8, 143.9, 170.2, 170.6.

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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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P401
P402	Store in a dry place.
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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
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H223	Flammable aerosol
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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
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
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H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
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.: 112749-49-2

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CAS No.: 112749-49-2

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[ 112749-49-2 ] Synthesis Path-Downstream 1~2

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