287119-84-0|Methyl 2-(2-methyl-5-nitrophenyl)acetate| Ambeed

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CAS No. :	287119-84-0
Formula :	C₁₀H₁₁NO₄
M.W :	209.20
SMILES Code :	O=C(OC)CC1=CC([N+]([O-])=O)=CC=C1C
MDL No. :	MFCD11846173

Yield	Reaction Conditions	Operation in experiment
98%	With thionyl chloride; at 0 - 85℃; for 3h;	Compound 1-2 (20.0 g, 102 mmol)Was dissolved in methanol (250 mL)0 ~ 5 the following was slowly added thionyl chloride (27.5g, 204mmol),Maintaining the temperature at 75 ~ 85 reaction 3 hours;After the reaction is cooled to room temperature,Add water plus ethyl acetate extraction,The organic phase was washed twice with sodium bicarbonate,Dried over anhydrous sodium sulfate, concentrated,Compound 1-3 (21.0 g) was obtained in a yield of 98.0%.
95%	With hydrogenchloride; In 1,4-dioxane; for 2h;	Step 2: hydrochloric acid solution (10.8 mL, 43.12 mmol) was added to a solution of <strong>[287119-83-9]2-<strong>[287119-83-9](2-methyl-5-nitrophenyl)acetic acid</strong></strong> Ex.4a (4.21 g, 21.56 mmol) in methanol. The reaction mixture was refluxed for 2h. LCMS showed the formation of theexpected product as the only peak. After cooling to rt and removing the solvent in vacuo, the crude product was dissolved in water and basified to pH>12 using 2N NaOH. The solution was extracted using EtOAc and the combined organic layer were washed with brine, dried, filtered and the solution was concentrated under reduced pressure. The resulting solid methyl 2-(2-methyl-5-n itrophenyl )acetate (4.31 g, 95%) was used as such in the next synthetic step.
23%	With hydrogenchloride; In 1,4-dioxane; at 65℃; for 15h;	- Step 2: 4 M HCI in dioxane (26.6 mL, 106.46 mmol)) was added to a solution of previously synthesized nitro derivative Ex.3a (10.39 g, 53.23 mmol) in methanol (150 mL). The reaction mixture was refluxed for 1 5h. After cooling to rt and removing the excess of solvent under reduced pressure, the crude product was dissolved in water and basified to pH>12 using 2N NaOH. The aqueous layer was extracted with EtOAc. The combined organic layer was washed with brine, dried over Mg504, filtered and the solution was concentrated to reduced pressure. The residue was purified by flash chromatography on silica gel eluting with heptanes and EtOAc to afford methyl 2-(2-methyl-5-nitrophenyl)acetate Ex.3b (2.55 g, 23%).

	With hydrogenchloride; In 1,4-dioxane; for 14h;Heating / reflux;	<strong>[287119-83-9]2-(2-Methyl-5-nitrophenyl)acetic acid</strong> 13 (30 g, 154 mmol) is dissolved in methanol (700 mL) and HCl (79 mL of a 4 M solution in 1,4-dioxane, 316 mmol) is added. The reaction is heated to reflux for 14 h. After cooling to rt and removing solvent in vacuo, the crude product is dissolved in water (500 mL) and basified to pH > 12 using 2N sodium hydroxide. The solution is extracted using ethyl acetate and the combined organic layer is washed with brine, dried over sodium sulfate and filtered. After removing the solvent in vacuo, the product 14 is obtained as a dark yellow solid. 1H NMR (300MHz, CDCl3) delta 8.06 (m, 2H), 7.33 (d, J= 8.4 Hz, IH), 3.73 (s, 3H), 3.72 (s, 2H), 2.41 (s, 3H).
		[00125] <strong>[287119-83-9]2-(2-Methyl-5-nitrophenyl)acetic acid</strong> 13 (30 g, 154 mmol) was dissolved in methanol (700 mL) and HCl (79 mL of a 4 M solution in 1,4-dioxane, 316 mmol) was added. The reaction was heated to reflux for 14 h. After cooling to rt and removing solvent in vacuo, the crude product was dissolved in of water (500 mL) and basified to pH > 12 using 2N sodium hydroxide. The solution was extracted using ethyl acetate and the combined organic layer was washed with brine, dried over sodium sulfate and filtered. After removing the solvent in vacuo, the product 14 was obtained as a dark yellow solid. 1H NMR (300MHz, CDCl3) delta 8.06 (m, 2H), 7.33 (d, J= 8.4 Hz, IH), 3.73 (s, 3H), 3.72 (s, 2H), 2.41 (s, 3H).
	With hydrogenchloride; In 1,4-dioxane; for 14h;Heating / reflux;	2- (2-methyl-5-nitrophenyl)-acetic acid (1.9g, 9. 7mmol) is dissolved in 50mL methanol and 5mL 4M HC1 in 1,4-dioxane is added. The reaction is heated to reflux for 14 hours. After cooling down and removing solvent, the crude product is dissolved in 50mL water and basified by 2N sodium hydroxide water solution to pH>12. The solution is extracted by ethyl acetate, and the combined organic layer is washed by brine and dried over sodium sulfate and filtered. After removing solvent, the final product compound (16) 2- (2- methyl-5-nitrophenyl)-acetic acid methyl ester is the dark yellow solid, 1.85g.

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CAS No.: 287119-84-0

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CAS No.: 287119-84-0

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[ 287119-84-0 ] 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