3277-04-1|Methyl 3,5-dimethyl-4-nitrobenzoate| Ambeed

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CAS No. :	3277-04-1
Formula :	C₁₀H₁₁NO₄
M.W :	209.20
SMILES Code :	O=C(OC)C1=CC(C)=C([N+]([O-])=O)C(C)=C1
MDL No. :	MFCD23378859

Yield	Reaction Conditions	Operation in experiment
99%	With hydrogenchloride; iron; In methanol; at 0 - 80℃; for 16h;	Scheme 5, step B. To a solution ofmethyl3,5-dimethyl-4-nitrobenzoate (10.0 g,0.0478 mol) in methanol (100 mL), iron powder (15.7 g, 0.2869 mol) and 37percent HCl (1.72g, 0.0478 mol) is added at 0 °C. The reaction is heated at 80 oc for 16 hours. The mixture is cooled to room temperature and filtered through Celite? bed and washed withmethanol followed by evaporation of filtrate to dryness to afford the title compound as abrown solid (7.8 g, 99percent). Mass spectrum (m/z): 180.2 (M+ 1).
99%	With hydrogenchloride; iron; In methanol; water; at 0 - 80℃; for 16h;	To a solution of methyl 3,5-dimethyl-4-nitrobenzoate (10.0 g, 0.0478 mol) in MeOH (100 mL), iron powder (15.7 g, 0.2869 mol) and 37percent HC1 (1.72 g, 0.0478 mol) are added at 0 °C. The reaction mixture is heated at 80 °C for 16 hours. The mixture is cooled to room temperature, filtered through diatomaceous earth, and washed with MeOH. The filtrate is concentrated to afford the title compound as brown solid (7.8 g, 99percent). Mass spectrum (m/z): 180.2 (M+H)+.

Yield	Reaction Conditions	Operation in experiment
	With nitric acid; sodium hydrogencarbonate;palladium; N,N-dimethyl-formamide; In methanol; acetic acid; ethyl acetate;	B. 4-Carbomethoxy-2,6-dimethylaniline To a warm solution of 3,5-dimethyl benzoic acid (5 g, 33.33 mmol) in acetic acid (30 ml) was added fuming nitric acid (30 ml), dropwise. After completion of the addition the reaction mixture was warmed with a heat gun. This was stirred for an additional 2 hours during which period a solid was precipitated. The reaction mixture was diluted with water (200 ml) and filtered. The solid was dried under reduced pressure. To the above solid was added 20 ml of oxalyl chloride and a catalytic amount of DMF (2 drops). This was stirred at room temperature for 3 hours during which period a clear solution was formed. Excess oxalyl chloride was removed under reduced pressure to give yellow solid. To the yellow solid was added dry methanol (100 ml) and the mixture stirred at room temperature for 1 hour. Excess methanol was removed under reduced pressure and the residue dissolved in ether (200 ml). This was washed with water (100 ml) followed by saturated NaHCO3 solution (100 ml). The organic layer was dried over magnesium sulfate and the solvent removed giving 4-carbomethoxy-2,6-dimethylnitrobenzene as a yellow solid (5.8 g, 83percent yield). 4-Carbomethoxy-2,6-dimethylnitrobenzene (2 g, 9.5 mmol) was dissolved in in ethyl acetate (20 ml) and subjected to catalytic hydrogenation using 10percent palladium on carbon (300 mg) at 55 psi for 30 min. The catalyst was filtered and solvent removed to give 4-carbomethoxy-2,6-dimethylaniline as a solid (1.7 g, 100percent yield).
	With nitric acid; sodium hydrogencarbonate;palladium; N,N-dimethyl-formamide; In methanol; acetic acid; ethyl acetate;	B. 4-Carbomethoxy-2,6-dimethylaniline To a warm solution of 3,5-dimethyl benzoic acid (5 g, 33.33 mmol) in acetic acid (30 ml) was added fuming nitric acid (30 ml), dropwise. After completion of the addition the reaction mixture was warmed with a heat gun. This was stirred for an additional 2 hours during which period a solid was precipitated. The reaction mixture was diluted with water (200 ml) and filtered. The solid was dried under reduced pressure. To the above solid was added 20 ml of oxalyl chloride and a catalytic amount of DMF (2 drops). This was stirred at room temperature for 3 hours during which period a clear solution was formed. Excess oxalyl chloride was removed under reduced pressure to give yellow solid. To the yellow solid was added dry methanol (100 ml) and the mixture stirred at room temperature for 1 hour. Excess methanol was removed under reduced pressure and the residue dissolved in ether (200 ml). This was washed with water (100 ml) followed by saturated NaHCO3 solution (100 ml). The oganic layer was dried over magnesium sulfate and the solvent removed giving 4-carbomethoxy-2,6-dimethylnitrobenzene as a yellow solid (5.8 g, 83percent yield). 4-Carbomethoxy-2,6-dimethylnitrobenzene (2 g, 9.5 mmol) was dissolved in in ethyl acetate (20 ml) and subjected catalytic hydrogenation using 10percent palladium on carbon (300 mg) at 55 psi for 30 min. The catalyst was filtered and solvent removed to give 4-carbomethoxy-2,6-dimethylaniline as a solid (1.7 g, 100percent yield).

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Code	Phrase
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P285	In case of inadequate ventilation wear respiratory protection.
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Code	Phrase
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P378
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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:
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P401
P402	Store in a dry place.
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Disposal
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CAS No.: 3277-04-1

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CAS No.: 3277-04-1

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[ 3277-04-1 ] Synthesis Path-Downstream 1~2

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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