61713-40-4|Ethyl 2-(4-nitrobenzyl)-3-oxobutanoate| Ambeed

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CAS No. :	61713-40-4
Formula :	C₁₃H₁₅NO₅
M.W :	265.26
SMILES Code :	CC(C(CC1=CC=C([N+]([O-])=O)C=C1)C(OCC)=O)=O
MDL No. :	MFCD30189196

Yield	Reaction Conditions	Operation in experiment
100%	With hydrogenchloride; acetic acid; In water; for 24h;Reflux;	Compound 6 (10 g, 37.7 mmol) was dissolved in the mixture ofacetic acid (85 mL) and concd HCl solution (30 mL), and the resultingsolution was refluxed for 24 h after which the reaction mixturewas allowed to room temperature and concentrated to dryness invacuo. The residue was treated with H2O (100 ml) and extractedwith ethyl acetate (2 100 mL). The combined organic layers weredried over MgSO4, filtered, and concentrated in vacuo to providepure 7 (7.3 g, 100%). 1H NMR (CDCl3, 300 MHz) d 2.09 (s, 3H),2.77 (t, 2H, J = 9 Hz), 2.92 (t, 2H, J = 9 Hz), 7.29 (d, 2H, J = 9 Hz),8.01 (d, 2H, J = 9 Hz); 13C NMR (CDCl3, 75 MHz) d 29.3 (t), 30.1(q), 44.2 (t), 123.7 (d), 129.3 (d), 146.5 (s), 149.0 (s), 206.8 (s).The data of 1H and 13C NMR data were essentially identical to thoseof 7 as previously reported
100%	With hydrogenchloride; acetic acid; In water; for 24h;Reflux;	Compound 6 (10 g, 37.7 mmol) was dissolved in the mixture of acetic acid (85 mL) and conc. HCI (30 mL), and the resulting solution was refluxed for 24 h after which the reaction mixture was allowed to room temperature and concentrated to dryness in vacuo. The residue was treated with H20 (100 ml) and extracted with ethyl acetate (2 x 100 mL). The combined organic layers were dried over MgSO4, filtered, and concentrated in vacuo to provide pure 7 (7.3g. 100%). ‘Fl NMR (CDCI3, 300 MHz) 6 2.95 (s, 3H), 2.77 (t, 2H, J= 7.5 Hz), 2.92 (t, 211, J= 7.5 Hz), 7.28 (d, 2H, J= 8.8 Hz), 8.01 (d, 211, J8.8 Hz); ‘3C NMR (CDCI3, 300 MHz) 329.27 (t), 29.95 (q), 123.58 (d), 129.27 (d), 146.32 (s),149.15 (s), 206.7(s). The data of ‘H and ‘3C NMR data were essentially identical to those of 7 as previously reported.
93%	With hydrogenchloride; acetic acid; In water; for 18h;Reflux;	The product obtained in step (1) above (13.3 g, 50 mmol), acetic acid (100 mL) and concentrated hydrochloric acid (50 mL) were mixed well and heated under reflux for 18 h until thin layer chromatography showed that the reaction had been completed. Acetic acid was removed as much as possible. The remaining residue was dissolved in water (200 mL), extracted with ethyl acetate (2 x 200 mL), and dried over anhydrous magnesium sulfate. The solvent was spun off to give 9.0 g (yield: 93%) of a pale yellow oil. The 1H NMR data is in complete agreement with the literature.

	With acetic acid; In water; at 110℃; for 24h;	The concentrated solution obtained by the above reaction was added to a 5M acetic acid solution, and the oil bath was heated to 110C.Keep the temperature for 24 hours, during which time bubbles appear. After the reaction is completed, the reaction is stopped and the reaction is cooled to room temperature.Saturated Na2CO3 solution was added to remove excess acetic acid and the pH was adjusted to alkaline (pH>10).Finally, ethyl acetate was added to extract in an atmospheric separatory funnel three times, and the organic phase was collected in an Erlenmeyer flask.Dry over anhydrous magnesium sulfate and concentrate using a rotary evaporator to give a crude sample.After purification by column chromatography (petroleum ether:ethyl acetate=10:1, volume ratio), the compound of Formula 2 was obtained.The total output of the above two-step reaction is 50%.
	With acetic acid; at 110℃; for 24h;	The above reaction of the concentrate is added to the 5 M in acetic acid solution, the oil bath heated to 110 C after, maintain the temperature for 24 hours, in the course of the air bubble out. After the reaction, stopping the reaction, the reaction is cooled to room temperature, adding saturated Na2CO3 solution, to remove the surplus acetic acid, adjusting pH value to alkaline (pH 10>). Finally adding ethyl acetate in a separatory funnel extraction three times normal, for collecting the organic phase in the flask, adding anhydrous magnesium sulfate drying, using a rotary evaporator after concentrating, to obtain crude sample, after column chromatography (petroleum ether: ethyl acetate=10:1, volume ratio) purification of formula 2 as shown in, the above two-step reaction of the total output is 50%.

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P263	Avoid contact during pregnancy/while nursing.
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Code	Phrase
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P378
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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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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.
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P370 + P378	In case of fire:
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Storage
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P401
P402	Store in a dry place.
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P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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CAS No.: 61713-40-4

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CAS No.: 61713-40-4

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[ 61713-40-4 ] 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