952516-23-3|4-Bromo-6-(tert-butyl)-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-one| Ambeed

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CAS No. :	952516-23-3
Formula :	C₁₅H₁₉BrO₂
M.W :	311.21
SMILES Code :	O=C1C(C)CC2=C1C=C(C(C)(C)C)C(OC)=C2Br

Yield	Reaction Conditions	Operation in experiment
83%	With palladium diacetate; sodium carbonate; triphenylphosphine; In 1,2-dimethoxyethane; water; for 6h;Reflux;	A mixture of71.8 g (231 mmol) of 4-bromo-6-tert-butyl-5-methoxy-2-methylindan-1-one, 67.3 g (287 mmol, 1.25 eq.) of<strong>[197223-39-5](3,5-di-tert-butylphenyl)boronic acid</strong>, 65.3 g(616 mmol) ofNa2C03, 2.70 g (12 mmol, 5 mol.percent) ofPd(OAc)2, 6.30 g (24 mmol,10 mol.percent) ofPPh3, 290 ml of water and 700 ml of 1,2-dimethoxyethane was refluxed for 6 h. The formed mixture was kept overnight at 0°C. The formed darkprecipitate was filtered off, then 1 liter of dichloromethane and 1 liter of water wereadded to the precipitate. The organic layer was separated, the aqueous layer wasadditionally extracted with 2 x 200 ml of dichloromethane. The combined organicextract was dried over K2C03 and then evaporated to dryness to give 108 g of black solid mass. This crude product was purified by flash chromatography on silica gel 60 ( 40-63 )liD, hexanes-dichloromethane = 1:1, vol., then, 1 :2) to give 80.8 g (83percent)of a slightly yellowish solid.Anal. calc. for C29H4o02: C, 82.81; H, 9.59. Found: C, 83.04; H, 9.75.1H NMR (CDCh): b 7.74 (s, 1H), 7.41 (t, J = 1.6 Hz, 1H), 7.24 (d, J = 1.6 Hz 2H), 3.24 (s, 3H), 3.17 (dd,J= 17.3 Hz,J= 8.0 Hz, 1H), 2.64 (m, 1H), 2.47 (dd,J= 17.3Hz, J= 3.7 Hz, 1H), 1.43 (s, 9H), 1.36 (s, 18H), 1.25 (d, J= 7.3 Hz 3H).
43%	With palladium diacetate; sodium carbonate; triphenylphosphine; In 1,2-dimethoxyethane; water; for 12h;Reflux;	tei"i-Butyl-4-(3,5-di-tei"i-butylphenyl)-5-methoxy-2-methylindan-l-oneA mixture of 30.7g (98.6 mmol) of 4-bromo-6-tertbutyl-5-methoxy-2- methylindanone, 30.6 g (128 mmol) 3,5-di-tert-butylphenylboronic acid, 29.7 g (280 mmol) of Na2C03, 1.35 g (5.92 mmol; 6 mol.percent) of Pd(OAc)2, 3.15 g (1 1.8 mmol; 12 mol.percent) of PPh3, 130 ml of water, and 380 ml of 1 ,2-dimethoxyethane was re fluxed for 12 h. Further on, the reaction mixture was quenched with water, solvents were evaporated. The residue was dissolved in 500 ml of dichloromethane, and this solution was washed by 500 ml of water. The organic layer was separated, the aqueous layer was additionally extracted with 100 ml of dichloromethane. The combined organic extract was dried over Na2S04, then evaporated to dryness. The crude product isolated from the residue using flash chromatography on silica gel 60 (40-63 um, hexanes-dichloromethane = 2: 1, vol.) was then re-crystallized from n- hexane to give 18.5 g (43percent) of a white solid.Anal. calc. for C29H40O2: C, 82.81; H, 9.59. Found: C, 83.04; H, 9.75. 1H NMR (CDCI3): delta 7.74 (s, 1H, 7-H in indan-l-one), 7.41 (t, J = 1.6 Hz, 1H, 4-H in 3.24 (s, 3H, OMe), 3.17 (dd, J = 17.3 Hz, J = 8.0 Hz, 1H, 3-H in indan-l-one), 2.64 (m, 1H, 2-H in indan-l-one), 2.47 (dd, J = 17.3 Hz, J = 3.7 Hz, 1H, 3-H' in indan-l-one), 1.43 (s, 9H, 6-lBu in indan-l-one), 1.36 (s, 18H, ¾u in CgH^Bu^, 1.25 (d, J = 7.3 Hz, 3H, 2-Me in indan- l-one).
43%	With palladium diacetate; sodium carbonate; triphenylphosphine; In 1,2-dimethoxyethane; water; for 12h;Reflux; Inert atmosphere; Schlenk technique; Glovebox;	A mixture of 30.7g (98.6 mmol) of 4-bromo-6-tertbutyl-5-methoxy-2- methylindanone, 30.6 g (128 mmol) 3,5-di-tert-butylphenylboronic acid, 29.7 g (280 mmol) ofNa2CO3, 1.35 g (5.92 mmol; 6 mol.percent) ofPd(OAc)2, 3.15 g (11.8 mmol; 12 mol.percent) of PPh3, 130 ml of water, and 380 ml of 1,2-dimethoxy ethane was refluxed for 12 h. Further on, the reaction mixture was quenched with water, solvents were evaporated. The residue was dissolved in 500 ml of dichloromethane, and this solution was washed by 500 ml of water. The organic layer was separated, the aqueous layer was additionally extracted with 100 ml of dichloromethane. Thecombined organic extract was dried over Na2S04, then evaporated to dryness. The crude product isolated from the residue using flash chromatography on silica gel 60 (40-63 um, hexanes-dichloromethane = 2: 1 , vol.) was then re-crystallized from n- hexane to give 18.5 g (43percent) of a white solid.

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.
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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.
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.
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P263	Avoid contact during pregnancy/while nursing.
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P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
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P285	In case of inadequate ventilation wear respiratory protection.
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Response
Code	Phrase
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P320
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P321
P322
P330	Rinse mouth.
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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.
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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.
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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.
Storage
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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
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
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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.: 952516-23-3

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CAS No.: 952516-23-3

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