129986-67-0|N-Methoxy-N-methyl-2-(triphenylphosphoranylidene)acetamide| Ambeed

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CAS No. :	129986-67-0
Formula :	C₂₂H₂₂NO₂P
M.W :	363.39
SMILES Code :	O=C(N(OC)C)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
MDL No. :	MFCD00134433
InChI Key :	DGBLSOOPDBHHRX-UHFFFAOYSA-N
Pubchem ID :	2773656

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Yield	Reaction Conditions	Operation in experiment
98%	In acetonitrile; at 80℃; for 20h;	Step 1: N-Methoxy-N-methyl-2-(triphenyl-15-phosphanylidene)acetamide A mixture of (<strong>[67442-07-3]2-chloro-N-methoxy-N-methylacetamide</strong> (13.7 g, 0.1 mol) and triphenylphosphane (26.2 g, 0.1 mol) in acetonitrile (200 mL) was heated to 80° C. and held for 20 h. The mixture was cooled and concentrated to remove the solvent below 40° C. The residue was dissolved in dichloromethane (200 mL), followed by 2 N KOH (100 mL). The resulting mixture was stirred at 20° C. for 1 h. Phase separation, the organic layer was washed with brine (200 mL*3), dried over Na2SO4 and filtered. The filtrate was concentrated in vacuum to afford N-methoxy-N-methyl-2-(triphenyl-15-phosphanylidene) acetamide (36 g, 0.1 mol, 98percent) as a yellow solid. ESI-MS (EI+, m/z): 364.4 [M+H]+.
98%	In acetonitrile; at 80℃; for 20h;	A mixture of (<strong>[67442-07-3]2-chloro-N-methoxy-N-methylacetamide</strong> (13.7 g, 0.1 mol) and triphenylphosphane (26.2 g, 0.1 mol) in acetonitrile (200 mL) was heated to 80 °C and held for 20 h. The mixture was cooled and concentrated to remove the solvent below 40 °C. The residue was dissolved in dichloromethane (200 mL), followed by 2 N KOH (100 mL). The resulting mixture was stirred at 20 °C for lh. Phase separation, the organic layer was washed with brine (200 mL*3), dried over Na2SO4 and filtered. The filtrate was concentrated in vacuum to afford N-methoxy-N-methyl-2-(triphenyl-15-phosphanylidene) acetamide (36 g, 0.1 mol, 98percent) as a yellow solid. ESI-MS (EI, m/z): 364.4 [M+H] .
	In acetonitrile; for 18h;Heating / reflux;	Synthesis of ylide 21. To a solution of N-methoxy-N-methylhydroxylamine hydrochloride (48.52 g, 500 mmol, 1.0 equiv) in CH2Cl2 (1.0 L) at 0°C were added pyridine (80.63 mL, 1.0 mol) and chloroacetic anhydride (85.14 g, 500 mmol, 1.0 equiv). The resulting mixture was stirred for 15 min at 00C, then warm up to 23°C and stirred overnight. The reaction mixture was then poured carefully into sat. NaHCpsi3aq solution (1.0 L) and stirred 1 hour, after which the layers were separated, the aqueous phase was extracted with CHaCl2 (400 mL) and the combined organic layers were washed with IN HCl (200 mL x 2), brine (200 mL x 2), dried over Na2SO4 (10 g) and filtered. Evaporation of the solvents under reduced pressure afforded the corresponding acetamide (N-rnethoxy-N-methyl acetamide-2-chloride) as a green oil which was used in the next step without further purification. To a solution of this acetamide in CH3CN (800 mL) was added Ph3P (107.98 g, 411.7 mmol, 0.82 equiv) and the resulting mixture was refluxed for 18 hours. Then the solvents were removed under vacuum and the resulting viscous oil was dissolved in CH2Cl2 (1.0 L), washed with 2N KOH (400 mL x 2), brine (400 mL) and dried over Na2SO4 (10.0 g). Filtration and evaporation of the solvents under reduced pressure afforded ylide 21 as a thick oil which solidified by standing (146.5 g, 80percent over two steps). This compound was used in the next step without further purification. Rf = 0.85 (Hexane/EtOAc 3/1); 1H NMR (CDCl3, 400 MHz, 25 0C) 57.71-7.65 (m, 6H), 7.55-7.50 (m, 3H), 7.48-7.42 (m, 6H), 3.74 (s, 3H), 3.08 (s, 3H), 1.86 (s, IH); 13C NMR <n="150"/>(CDCl3, 100 MHz, 25 0C) 133.3 (x 3), 133,2 (x 3), 131.9 (x 3), 128.9 (x 3), 128.8 (x 3), 127.9, 61.3, 35.9.

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P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P263	Avoid contact during pregnancy/while nursing.
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P281	Use personal protective equipment as required.
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P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
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Code	Phrase
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P378
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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Disposal
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P501	Dispose of contents/container to ...
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CAS No.: 129986-67-0

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CAS No.: 129986-67-0

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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
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