56617-00-6|3-Bromo-1-phenyl-1H-1,2,4-triazole| Ambeed

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CAS No. :	56617-00-6
Formula :	C₈H₆BrN₃
M.W :	224.06
SMILES Code :	BrC1N=CN(C2C=CC=CC=2)N=1

Yield	Reaction Conditions	Operation in experiment
38%	With pyridine; copper diacetate; In dichloromethane; at 20℃;Molecular sieve;	3-Bromo-1H-1,2,4-triazole (3 g, 20.28 mmol), copper (II) acetate (7.37 g, 40.56 mmol), phenylboronic acid (4.945 g, 40.56 mmol), pyridine (3.208 mL, 40.56 mmol), and crushed and activated 4 A molecular sieves (15 g) were combined in a 1000 mL round bottom flask. The mixture was diluted with dichloromethane (300 mL), and stirred over the weekend with the cap loose at room temperature. The reaction mixture was filtered through Celite and washed with methanol (approximately 100 mL). Celite was added and the mixture was concentrated to dryness under reduced pressure and purified by silica gel chromatography (80 gram Gold column (ISCO); 0-100percent ethyl acetate/hexane). Possible regioisomer observed in 1H NMR and in LC/MS (impurity runs faster). No separation on normal phase. Combined the desired fractions and concentrated to dryness under reduced pressure. The enriched material was diluted with dimethylsulfoxide and purified by reverse phase chromatography (275 gram Gold C-18 column (ISCO); 10-100percent acetonitrile/water with trifluoroacetic acid modifier). The pure fractions were concentrated to dryness under reduced pressure to give 3-bromo-1-phenyl-1,2,4- triazole (1.72 g, 38percent). 1H NMR (400 MHz, OMSO-de) delta 9.31 (s, 1H), 7.88 - 7.76 (m, 2H), 7.65 - 7.52 (m, 2H), 7.46 (t, J = 7.4 Hz, 1H) ppm. ESI-MS m/z calc. 222.9745, found 223.97 (M+l)+; Retention time: 2.66 minutes.
34%	With pyridine; copper diacetate; In dichloromethane; at 20℃; for 240h;Molecular sieve;	To a suspension of 3-bromo-1H-i,2,4-triazole (lOg, 67.6mM) and phenylboronic acid (16.5g, 135.2mM) in 500 mL of DCM, was added the following: pyridine; (i0.9mL, i0.7g, 135.2mM), copper (II) acetate; (1 8.4g, 101.5mM) and powdered 4A molecular sieves (45g). The resulting blue colored suspension was stined at room temperature for 10 days open to the air. Additional DCM (500mL) was added to the reaction and the mixture filtered through a pad of diatomaceous earth, washing the cake with DCM, 10percent MeOH/DCM, and finally DCM. The filtrates were collected and concentrated under reduced pressure to provide a viscous residue, which was partitioned between ethyl acetate and iN HC1. The organic phase was washed with water (2x), brine (ix) then dried over anhydrous sodium sulphate. Suction filtered the organic layer to remove particulates and evaporated under reduced pressure to give the crude product which was purified on CombiFlash (240g column) 5i02 eluting with 25percent ethyl acetate /heptanes. Combined clean fractions and reduced the volume of the fractions under reduced pressure until crystals formed. Isolated crystals via suction filtration, washed with additional heptanes and air dried to yield 3-bromo-i-phenyl-1H-i,2,4-triazole as a white crystalline solid (5.ig, 34percent yield). ?H NMR (400 MHz, DMSO-d6) oe 9.32(s, 1H), 7.92 - 7.79 (m, 2H), 7.58 (dd, J=ii.3, 4.5Hz, 2H), 7.51-7.41 (m, 1H) ppm. ESI-MS m/z calc. 222.9745, found 224.0 (M+i)+; Retention time: 0.75 minutes.

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
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.
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P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
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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.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
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P308	IF exposed or concerned:
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P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
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P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
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P342	If experiencing respiratory symptoms:
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P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P363	Wash contaminated clothing before reuse.
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P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
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.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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:
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
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
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P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
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P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
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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
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
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
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.: 56617-00-6

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CAS No.: 56617-00-6

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