906673-56-1|1-(2-Bromo-5-fluorophenyl)ethan-1-ol| Ambeed

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CAS No. :	906673-56-1
Formula :	C₈H₈BrFO
M.W :	219.05
SMILES Code :	CC(C1=CC(F)=CC=C1Br)O
MDL No. :	MFCD22573034

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501

Yield	Reaction Conditions	Operation in experiment
97%	With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; trichloroisocyanuric acid; In dichloromethane; at 0.2℃; for 4.5h;	1.2. Preparation ofl-(2-bromo-5-fluorophenyl)ethanone[0228] To a solution of l-(2-bromo-5-fluorophenyl)ethanol (53.4 g, 0.2438 moles) in dichloromethane (500 mL) at 0.20C was added trichloroiso-cyanuric acid (59.5 g, 0.256 moles, 1.05 eq). To the resulting suspension was added TEMPO (2,2,6,6- tetramethylpiperidine 1-oxyl; 188 mg, 1.20 mmol, 0.5 mol%). The reaction mixture was allowed to stir at ice bath temperature until the oxidation was complete (HPLC, about 4.5 h). The resulting reaction mixture was diluted with MTBE (about 1300 mL) and washed with 1 N NaOH (2 x 250 mL), 1 N HCl containing potassium iodide (to remove TEMPO; 8 g KI in 1000 mL 1 N HCl; 2 x 250 mL), 1 N NaHCO3 containing sodium thiosulfate (to remove I2; 15 g Na2S2O3 in 1000 mL 1 N NaHCO3), 1 N HCl containing potassium iodide (1 x 200 mL), 1 N NaHCO3 containing sodium thiosulfate (2 x 200 mL), and brine (150 mL). After drying (anhydrous MgSO4), the solvent was removed at reduced pressure to give l-(2-bromo-5-fluorophenyl)ethanone as a pale amber liquid (52.96g, about 97 %) in 98% purity by HPLC, which was used in the next step without further purification. 1H- NMR (300 MHz, CDCl3) delta 7.59 (dd, J = 8.7, 4.9 Hz, IH), 7.19 (dd, J = 8.5, 3.0 Hz, IH), 7.04 (ddd, J = 9.1, 7.8, 3.0 Hz, IH), 2.64 (s, 3H).
	With manganese(IV) oxide; In dichloromethane; for 12h;Reflux;	General procedure: Before evacuated and recharged with N2 for 3 times, 2-bromobenzaldehyde derivative (5 mmol) was added to the tube. THF (20 mL) was added to the tube and the mixture was cooled to -78 oC. MeMgCl (1.5-2 eq.) was dropwised to the mixture. The reaction was performed for 1 h at -78 oC, 1 h at 0 oC. 10 mL 2N HCl and 20 mL water were added to the tube and the mixture was extracted with Et2O (10 mL x 3), dried by anhydrous Na2SO4. Evaporation of the solvent followed by purification on silica gel provided 1-(2-bromophenyl)ethanol derivative. 1-(2-bromophenyl)ethanol derivative (3 mmol) and 10 mL CH2Cl2 were added to a 25 mL round-bottom flask. After MnO2 (10 eq., 30 mmol) was added to the mixture slowly, the reaction was heated to reflux for 12 h. After filtration and purification on silica gel, 1-(2-bromophenyl)ethanone derivative was provided, yield 60-84%.
	With pyridinium chlorochromate; In dichloromethane; at 20℃; for 2h;	General procedure: To a solution of 2-bromo-4-fluorobenzaldehyde (1.0 g, 5.0 mmol, 1.0 equiv.) in dry ether (10 mL, 0.5 M) at 0 C was added dropwise a solution of methylmagnesium bromide in Et2O (10 mmol, 2.0 equiv.) under N2 atmosphere. The resulting reaction mixture was stirred at 0 C for 3 hours, then quenched with saturated aqueous NH4Cl solution and extracted twice with ethyl acetate. The combined organic layers were washed with brine, dried over Na2SO4, filtered and concentrated in vacuo. The crude product was purified by flash column chromatography to afford the corresponding 1- (2-bromo-4-fluorophenyl)ethan-1-ol. To a solution of 1-(2-bromo-4-fluorophenyl)e- than-1-ol (1.0 equiv.) in dry CH2Cl2 (0.2 M) was added a homogeneous mixture of pyridinium chlorochromate (PCC, 3.2 g, 15 mmol, 3.0 equiv.) and silica gel (3.2 g, 1:1 by mass). The resulting suspension was stirred at room temperature for 2 hours, then filtered through a pad of silica gel, washed with CH2Cl2 and concentrated in vacuo. The crude product was used for the next step without further purification. From 1-(2- bromo-4-fluorophenyl)ethan-1-one, the corresponding benzamide was synthesized by the same method of 1a.

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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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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.
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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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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.
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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.
P235 + P410	Keep cool. Protect from sunlight.
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Code	Phrase
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P322
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P342	If experiencing respiratory symptoms:
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P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
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.
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P401
P402	Store in a dry place.
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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.: 906673-56-1

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CAS No.: 906673-56-1

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[ 906673-56-1 ] Synthesis Path-Downstream 1~2

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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