6946-14-1|3-Acetamido-4-methylbenzoic acid| Ambeed

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CAS No. :	6946-14-1
Formula :	C₁₀H₁₁NO₃
M.W :	193.20
SMILES Code :	O=C(O)C1=CC=C(C)C(NC(C)=O)=C1
MDL No. :	MFCD00020381

Yield	Reaction Conditions	Operation in experiment
77%	With nitric acid; In water; for 2.5h;	To a solution of HN03 (47 mL, 98%) in ice-water, was added 3-acetamido-4- methylbenzoic acid (11.6 g, 60 mmol) in portions over lh and the resulting mixture was stirred in ice-water for 1.5 h. Then ice was added slowly and the mixture was stirred for 0.5 h. The resulting precipitate was collected by filtration and dried to afford the desired product 5C (11 g, 77%). ESI-MS m/z: 239 [M+H]+.
63%		Example 42 Preparation of 3-acetamido-4-methyl-2-nitrobenzoic acid3-Acetamido-4-methylbenzoic acid (205 g, 1061 mmol) was added portionwise over 45 min to stirred fuming nitric acid (1 L) at -5 0C5 maintaining a reaction temperature below 0 0C. The mixture was stirred for an additional 1 h and then crushed ice (2.5 kg) was added. The mixture was stirred for a further 30 min. The precipite that formed was filtered off and thouroughly washed with water. The resulting cake was air dried and suspended in 1 L of acetic acid at 65 0C. The suspension was sitrred for 1 hour, allowed to cool down to RT and then filtered. The filtrate was washed with acetic acid and ether to give 3-acetamido-4-methyl-2-nitrobenzoic acid (160 g, 63%) as a white solid. MS (M+H)+ 239.
54%	With nitric acid; at 0 - 5℃; for 3h;	To a solution of fuming HN03(500 mL) at 0-5 C was added 3-acetamido-4- methylbenzoic acid (123 g, 0.637 mol, 1 eq.) in portions over 1 h. The mixture was stirred for 1.5 h, then ice was added. The mixture was stirred for a further 30 min. The solid was collected by filtration, and dried in vacuo to afford 3-acetamido-4-methyl-2-nitrobenzoic acid (82 g, 54% yield).

51.8%	With nitric acid; at 0 - 5℃; for 2h;	3-(acetylamino)-4-methylbenzoic acid (300 g, 1.55 mol) was added portionwise to fuming nitric acid (1200 mL) with stirring over a period of 1 h at 0~5C. The solution gradually turned into a heavy slurry during the addition. At the end of addition, an additional fuming nitric acid (200 mL) was added. The reaction mixture was stirred for an additional hour at 50C, then allowed to warm to room temperature and poured into ice water. The solid formed was collected and washed with water (450 mLchi3). The crude product was re- crystallized from acetic acid (1800 mL) to give the title compound (191.5 g, 51.8%) as a white solid.
51%	With nitric acid; at 0℃; for 2.5h;	Preparation of 3-(Acetylamino)-4-methyl-2-nitrobenzoic Acid (15): Fuming nitric acid (100 ML, 2.4 mol) is cooled to about 0 C. (ice/acetone/water bath) and 3-(Acetylamino)-4-methylbenzoic Acid (14) (24.567 g, 127.2 mmol) is added in small portions over about 30 minutes, at rate to maintain the internal reaction temperature <5 C. The hetereogeneous reaction mixture is then stirred at about 0 C. for an additional 1 hour.The reaction mixture is then added to ice water (300 ML) and stirred for about 1 hour.The solid obtained is filtered and dried to provide a mixture of 3-N-acetyl-4-methyl-2-nitro benzoic acid (5) and(5) and 3-N-acetyl-4-methyl-5-nitro benzoic acid, in ratio of about 78:22 (27.79 g, 92% Combined Yield).A portion of this mixture (23.458 g) is recrystallized from acetic acid (300 ML) to give 3-(Acetylamino)-4-methyl-2-nitrobenzoic Acid (15)15), as a white solid (15.370 g, 51% yield).

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CAS No.: 6946-14-1

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CAS No.: 6946-14-1

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[ 6946-14-1 ] Synthesis Path-Downstream 1~3

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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