5519-42-6|3,4,5-Trimethyl-1H-pyrazole| Ambeed

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CAS No. :	5519-42-6
Formula :	C₆H₁₀N₂
M.W :	110.16
SMILES Code :	CC1=C(C)C(C)=NN1
MDL No. :	MFCD00040246

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302
Precautionary Statements:	P280-P305+P351+P338

Yield	Reaction Conditions	Operation in experiment
65%	With pyridine; oxygen; copper(II) acetate monohydrate; In acetonitrile; at 20℃; for 24h;	To a solution of (4-methoxy-3-methyl-phenyl)boronic acid (3.01 g, 18.2 mmol) and 3,4,5-trimethyl-1 H- pyrazole (2.00 g, 18.2 mmol) in acetonitrile (25.0 mL) were added pyridine (2.87 g, 36.3 mmol) and Cu(ll)acetate monohydrate (725 mg, 3.63 mmol) at room temperature. The resulting reaction mixture was stirred at room temperature under O2 gas atmosphere for 24 h. Reaction mixture was analyzed by TLC (30% EtOAc /hexanes), and it showed no starting material. The reaction mixture was diluted with ethyl acetate (200 mL) and water (100 mL). Organic layer was separated and aqueous layer was extracted with ethyl acetate (2 c 100 mL). The combined organic layer was dried over anhydrous Na2S04 and concentrated under reduced pressure to afford crude reaction mixture. The crude compound was purified by combi-flash (20 to 40% EtOAc/hexanes). Pure fractions were combined and evaporated under reduced pressure to obtain 1-(4-methoxy-3-methyl-phenyl)-3,4,5- trimethyl-pyrazole (2.87 g, 1 1.8 mmol, 65%) as brownish liquid. (0480) NMR (400 MHz, chloroform -d): d 7.26 - 7.12 (m, 2H), 6.83 (d, J = 8.0 Hz, 1 H), 3.85 (s, 3H), 2.23 (s, 6H), 2.16 (s, 3H), 1.96 (s, 3H).
7.3 g	With pyridine; copper diacetate; In acetonitrile; for 30h;Molecular sieve; Reflux;	A mixture of 10 g of 4-methoxy-3-methyl-phenylboronic acid, 7.3 g of 3, 4, 5-trimethyl-1H-pyrazole (4X), 18.4 g of copper (II) acetate, 10.0 g of pyridine, 20.0 g of molecular sieves 4A, and 300 ml of acetonitrile was stirred with heating under reflux for 30 hours. The reaction mixture was filtered with Celite (registered trademark) and the filtrate was concentrated under reduced pressure, and then the residue was subjected to column chromatography to obtain 7.3 g of 4Y represented by the following formula.

Precautionary Statements-General
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P101	If medical advice is needed,have product container or label at hand.
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Code	Phrase
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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.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
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Response
Code	Phrase
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P320
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P321
P322
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P342	If experiencing respiratory symptoms:
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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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.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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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.
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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.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
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P401
P402	Store in a dry place.
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P422
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P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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CAS No.: 5519-42-6

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CAS No.: 5519-42-6

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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