1429913-32-5|3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trimethylsilyl)isoxazole| Ambeed

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CAS No. :	1429913-32-5
Formula :	C₁₃H₂₄BNO₃Si
M.W :	281.23
SMILES Code :	C[Si](C1=C(B2OC(C)(C)C(C)(C)O2)C(C)=NO1)(C)C
MDL No. :	MFCD30067143
InChI Key :	FEKWCCAGDIHLNS-UHFFFAOYSA-N
Pubchem ID :	86731682

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338

Yield	Reaction Conditions	Operation in experiment
	With ammonium hydroxide; In ethanol; at 60.0℃; for 6.0h;	To a sealed vessel were charged 3-methyl-4-(4,4,5,5-tetramethyl- 1,3,2- dioxaborolan-2-yl)-5-(trimethylsilyl)isoxazole (169 g, 0.569 mol), 25% aqueous ammonia (1500 mL), and ethanol (1500 mL). The reaction mixture was heated to 60C. After 6 hours, the reaction mixture was concentrated under reduced pressure. The residue was purified via chromatography on silica gel (0-5 % methanol/dichloromethane, linear gradient) to give 3- methyl-4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)isoxazole. MS ESI calc'd. forC10H16BNO3 [M]+ 209, found 209. 1H NMR (400 MHz, CDC13) δ 8.54 (s, 1H), 2.40 (s, 3H), 1.31 (s, 12H).
220 mg	With ammonium hydroxide; In ethanol; at 60.0℃; for 6.0h;	A mixture of compound 21 (933.1 mg, 1.4 mmol, 1.00 eq) and 25% aqueous NH3 (17 M, 5,0 mL, 59,8 eq) in ethanol (5 mL) was heated at 60 C for 6 h. The reaction mixture was concentrated under vacuum to afford 22 (220 mg, crude) as a light yellow oil, which was used in the next step without purification. ESi m/z 210, 2[M + 1]+

Yield	Reaction Conditions	Operation in experiment
45.5%	With potassium hydrogencarbonate; In 1,2-dimethoxyethane; at 50.0℃; for 12.0h;	A solution of chloroacetaldoxime (0.5 g, 4.62 mmol), trimethyl((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl)silane (0.833 g, 3.73 mmol) and KHCO3 (0.934 g, 9.35 mmol)in DME (16 mL) was heated at 50C for 12 h. After completion of the reaction, the reaction mixture was cooled to room temperature, solids were filtered through celite. The filtrate was concentrated under reduced pressure to give yellow oil, which was purified by flash column chromatography (10% EtOAc/Hexane as eluent) to give the title compound as a white solid (0.60g, 45.5%). 1H NMR (CDC13, 300 MHz): ö2.40 (s, 3 H), 1.31 (s, 12 H), 0.37 (s, 9 H); LC-MS: mlz282.3 (M-i-1).
45.5%	With potassium hydrogencarbonate; In 1,2-dimethoxyethane; at 50.0℃; for 12.0h;	Step-b Synthesis of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trimethylsilyl) isoxazole A solution of chloroacetaldoxime (0.5 g, 4.62 mmol), trimethyl((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl)silane (0.833 g, 3.73 mmol) and KHCO3 (0.934 g, 9.35 mmol) in DME (16 mL) was heated at 50 C. for 12 h. After completion of the reaction, the reaction mixture was cooled to room temperature, solids were filtered through celite. The filtrate was concentrated under reduced pressure to give yellow oil, which was purified by flash column chromatography (10% EtOAc/Hexane as eluent) to give the title compound as a white solid (0.60 g, 45.5%). 1H NMR (CDCl3, 300 MHz): δ2.40 (s, 3H), 1.31 (s, 12H), 0.37 (s, 9H); LC-MS: m/z 282.3 (M+1)+.

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CAS No.: 1429913-32-5

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CAS No.: 1429913-32-5

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Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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Prevention
Code	Phrase
P201	Obtain special instructions before use.
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P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
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.
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P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
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P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
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Response
Code	Phrase
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P304	IF INHALED:
P305	IF IN EYES:
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P320
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
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P391	Collect spillage. Hazardous to the aquatic environment
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
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:
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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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P401
P402	Store in a dry place.
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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
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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
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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
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