3117-02-0|2,3-Dimethoxycyclohexa-2,5-diene-1,4-dione| Ambeed

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CAS No. :	3117-02-0
Formula :	C₈H₈O₄
M.W :	168.15
SMILES Code :	O=C(C=C1)C(OC)=C(OC)C1=O
MDL No. :	MFCD00016366

Yield	Reaction Conditions	Operation in experiment
	With potassium peroxymonosulfate; In [D3]acetonitrile; water-d2; at 20℃; for 5h;	General procedure: To an NMR tube, 8.4 mg (50 µmoles) of 1 and 2.2 mg (30 µmoles) of tBuOH (used as an internal standard) in a 750 µL solution of 10% (v/v) d3-ACN in D2O were added. A 1H-NMR spectrum was recorded as a zero point (time = 0). A stock solution of 400 mM Oxone in 10% (v/v) d3-ACN in D2O was prepared and a 250 µL aliquot of the Oxone solution was added to the NMR tube to initiate the reaction. The reaction was followed by 1H-NMR spectroscopy over the course of 5 hrs at room temperature. The yields reported were based on the integration of aromatic peaks against the internal standard. This procedure was repeated for each of the different mol equivalents of Oxone, for the different cosolvents, and substrates.
4.7 g	With ammonium cerium (IV) nitrate; In water; at 20℃; for 1.5h;	A solution of 2,3,4-trimethoybenzaldehyde 12 (9.78 g, 49.8 mmol) in CH2Cl2 (22 mL) was added slowly to a solution of m-CPBA (77 wt%, 12.1 g, 54.0 mmol) in CH2Cl2 (88 mL) at 0 C and the mixture allowed to warm to rt and stirred for 3 h. Saturated aqueous NaHCO3 (100 mL) was then added and the layers separated. The organic phase was washed with 10% (w/v) aqueous Na2S2O3, dried over Na2SO4 and evaporated to provide crude formate ester 13 as a yellow oil. This residue was re-dissolved in MeOH (50 mL), 10% (w/v) aqueous NaOH (50 mL) was added and the mixture stirred at rt for 16 h. The reaction was then acidified to PH 1 using 6.0 M aqueous HCl and diluted with CH2Cl2. The layers were separated and the aqueous phase extracted with CH2Cl2 (4x). The combined organic fraction were dried over MgSO4 and evaporated to provide the crude phenol 14 as orange oil. The material was carried forward without further purification. A solution of ceric ammonium nitrate (71.3 g, 13 mmol) in H2O (65 mL) was added to a flask charged with silica gel (150 g). CH2Cl2 (600 mL) was added, followed by a solution of the above crude product 14 in CH2Cl2 (50 mL) and the mixture stirred at rt for 1.5 h. The silica was then removed by suction filtration, rinsing with CH2Cl2. The layers of the filtrate were separated and the aqueous phase extracted with CH2Cl2 (2x). The combined organic fractions were evaporated. The residue was purified by flash column chromatography (EtOAc / petroleum ether = 1 / 20) to provide 15 as an orange solid (4.70 g, 28.0 mmol, 56 % over three steps from 12). 1H NMR (400 MHz, CDCl3) δ 7.12 (s, 1H), 4.07 (s, 3H), 4.01 (s, 3H). 13C NMR (126 MHz, CDCl3) δ 181.5, 176.5, 145.6, 144.6, 135.7, 135.3, 61.6, 61.3. MS (ESI): m/z 169.2 [M+H]+

Precautionary Statements-General
Code	Phrase
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Prevention
Code	Phrase
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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
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P234	Keep only in original container.
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P285	In case of inadequate ventilation wear respiratory protection.
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Response
Code	Phrase
P301	IF SWALLOWED:
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P320
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P372	Explosion risk in case of fire.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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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
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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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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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.
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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P420	Store away from other materials.
P422
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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 ...
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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.: 3117-02-0

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CAS No.: 3117-02-0

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