18386-03-3|3-(3-Bromophenoxy)propanoic acid| Ambeed

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CAS No. :	18386-03-3
Formula :	C₉H₉BrO₃
M.W :	245.07
SMILES Code :	O=C(O)CCOC1=CC=CC(Br)=C1
MDL No. :	MFCD00774355

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Yield	Reaction Conditions	Operation in experiment
60%	With polyphosphoric acid; at 80℃; for 2h;	Weighed compound 7 (5g), added to a three-necked bottle, and weighed 50mL of polyphosphoric acid into a 100mL three-necked bottle.The reaction system was heated in an oil bath and stirred at 80 C for 2 hours. Lower the system temperature to room temperature,The reaction was quenched by adding 100 mL of water and stirring for 10 minutes, and extracted three times with 100 mL of ethyl acetate.The organic phases are combined, then the organic phase is washed with water and the organic phase washed with saturated sodium chloride.Dried over anhydrous sodium sulfate, filtered and concentrated, the crude product was purified by column chromatography (mobile phase:Ethyl acetate: petroleum ether = 1:3) was purified. 3.1 g (60%) of a yellow solid were obtained.
	With phosphorus pentachloride;aluminium chloride;	Example 30 7-Bromo-2,3-dihydro-4H-chromen-4-one 2.45 g (10 mmol) of the compound from Example 5 are added to 3.12 g (15.00 mmol) of phosphorus pentachloride. The mixture is stirred at room temperature for O min, resulting in a clear solution. After addition of 2.67 g (20 mmol) of aluminium chloride, the reaction mixture becomes solid. It is heated at 130 C. for 30 min and, after cooling, added to ice and extracted with ethyl acetate. The organic phase is washed with water and saturated aqueous sodium chloride solution, dried over magnesium sulphate and, after removal of the solvent by distillation, purified by column chromatography on silica gel (V 8:2). Recrystallization from cyclohexane/pentane affords 0.78 g (34%) of colourless crystals. 1H-NMR (200 MHz, CDCl3, delta/ppm): 2.80 (t, 2H), 4.55 (t, 2H), 7.15 (dd, 1H), 7.25 (s, 1H), 7.71 (t, 1H). MS (EI POS): 226 [M+].
	With polyphosphoric acid; at 70℃; for 2h;Inert atmosphere;	Into a 3-L 4-necked round-bottom flask purged and maintained with an inert atmosphere of nitrogen, was placed 3-(3-bromophenoxy)- propanoic acid (195 g, 795.69 mmol, 1.00 equiv), and PPA (2008 g). The reaction was stirred for 2 h at 70C in an oil bath, then slowly poured into 2 L of ice. The resulting solids were collected by filtration, and purified by Prep-SFC (Column, AD-H; mobile phase, (0284) methanol:MeCN=l: l; Detector, UV, 220, 254 nm) to give the title compound

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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
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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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P378
P380	Evacuate area.
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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.
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
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P401
P402	Store in a dry place.
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P411
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P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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.: 18386-03-3

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CAS No.: 18386-03-3

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[ 18386-03-3 ] 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