97518-80-4|Benzyl 2,2-dimethyl-3-oxopropanoate| Ambeed

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CAS No. :	97518-80-4
Formula :	C₁₂H₁₄O₃
M.W :	206.24
SMILES Code :	O=C(OCC1=CC=CC=C1)C(C)(C)C=O
MDL No. :	MFCD28118636
InChI Key :	GHICDGZYOXICST-UHFFFAOYSA-N
Pubchem ID :	11171763

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338

Yield	Reaction Conditions	Operation in experiment
82%		Oxalyl chloride (2.5 mL, 29.2 mmol) was added dropwise to a solution of DMSO (4.14 mL, 58.4 mmol) in CH2Cl2 (100 mL) at -78 C. The reaction mixture was stirred for 10 min and a solution of alcohol 20 (5.0 g, 24.3 mmol) in CH2Cl2 (20 mL) was added. The solution was stirred for 1 h, NEt3 (13.5 mL, 97.3 mmol) added and the solution allowed to warm to rt. H2O (25 mL) was added and the mixture extracted with CH2Cl2 (3 50 mL). The combined organic extracts were washed with brine (30 mL), dried over Na2SO4 and concentrated under reduced pressure. Purification by column chromatography using 9:1 hexanes/EtOAc as eluent gave the title compound (4.13 g, 82%) as a yellow oil. Rf: 0.58 (80% hexanes/EtOAc); deltaH (400 MHz, CDCl3): 9.68 (1H, s, H-3), 7.39-7.31 (5H, m, Ph), 5.19 (2H, s, CH2Ph), 1.37 (6H, s, 2 CH3); deltaC (100 MHz, CDCl3): 198.9 (C=O, C-3), 172.5 (C=O, C-1), 135.3 (C, Ph), 128.6 (2 CH, Ph) 128.3 (CH, Ph), 127.9 (2 CH, Ph), 67.1 (CH2, CH2Ph), 45.9 (C, C-2), 19.6 (2 CH3). The spectroscopic data were in agreement with those reported in the literature.8
	With oxalyl dichloride; dimethyl sulfoxide; In dichloromethane; at -72℃; for 1h;	Benzyl-2,2-dimethyl-3-oxopropanoate.; [358] A mixture of DMSO (lOmL, 200mmol) and DCM (0.2mL) was added to amixture of oxalyl chloride (S.lmL, 0.096 mol) and DCM (350mL) at -72C. The resultingmixture was left to stir for 30min at-72C. To the mixture was added l-benzyl-3-hydroxy-2,2-dimethylpropanoate (5g, 19.2mmol) in DCM (300mL). The reaction mixture stirred at-72C for 30min. The reaction was quenched with triethylamine (67mL, 0.48 mol) and thereaction was allowed to slowly warm to rt. The mixture was partitioned between DCM andwater, treated with saturated sodium bicarbonate and brine, dried over Na2SO4 andconcentrated in vacua, which afforded the title compound as a yellow oil. 'H NMR (400MHz, CDC13): 5 = 1.35 (s, 6H), 5.11 (s, 2H), 7.31 - 7.39 (m, 5H), 9.68 (s, 1H).
	With pyridinium chlorochromate; In dichloromethane; at 20℃;Molecular sieve;	PCC (808 mg, 3.75 mmol) was added to a solution of benzyl 3-hydroxy-2,2- dimethylpropanoate (521 mg, 2.5 mmol) in DCM (5 mL) containing powdered 4A molecular seives (~ 0.5 g) and the mixture was stirred at rt overnight. The reaction mixture was filtered through a plug of silica gel and eluted with DCM to afford benzyl 2,2-dimethyl-3-oxopropanoateas as an oil. Deoxo-Fluor (0.789 ml, 4.28 mmol) was added to a solution of benzyl 2,2- dimethyl-3-oxopropanoate (401 mg, 1.944 mmol) in DCM (5 mL) followed by addition of a catalytic amount of EtOH (0.034 mL, 0.583 mmol). The resulting solution was stirred at rt overnight. The reaction was quenched with sat. NaHC03 and the mixture was extracted with DCM (2 X). The combined organic layers were washed with water, brine and dried (MgS04), filtered and dried to afford a yellow- orange oil which was purified by silica gel FCC (2: 1 hexanes-DCM) to afford benzyl 3,3-difluoro-2,2-dimethylpropanoate as a colorless oil (340 mg). A stirred suspension of benzyl 3,3-difluoro-2,2-dimethylpropanoate (340 mg, 1.49 mmol) and 10% Pd-C (42 mg, 0.04 mmol) in EtOAc (20 mL) was hydrogenated under balloon pressure overnight. The suspension was filtered and the filtrate was evaporated to dryness to afford Cap-1 1 as a white solid (205 mg). XH NMR (400MHz, chloroform-d) delta 6.01 (t, J= 1.0 Hz, 1 H), 2.07 (br. s, 1 H), 1.34 (t, J= 1.0 Hz, 6 H).

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.
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.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
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.
P283	Wear fire/flame resistant/retardant clothing.
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.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
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P310	Immediately call a POISON CENTER or doctor/physician.
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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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P337	If eye irritation persists:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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P353	Rinse skin with water/shower.
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P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
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
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.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
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P411
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P413
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P422
P402 + P404	Store in a dry place. Store in a closed container.
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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.: 97518-80-4

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CAS No.: 97518-80-4

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[ 97518-80-4 ] Synthesis Path-Downstream 1~1

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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