1079992-96-3|6-Fluoro-2-methyl-3-nitrobenzoic acid| Ambeed

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CAS No. :	1079992-96-3
Formula :	C₈H₆FNO₄
M.W :	199.14
SMILES Code :	O=C(O)C1=C(F)C=CC([N+]([O-])=O)=C1C
MDL No. :	MFCD28347722
Boiling Point :	No data available

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P271-P261-P280-P264-P305+P351+P338-P312-P337+P313-P302+P352-P304+P340-P332+P313-P362+P364-P405-P403+P233-P501

Yield	Reaction Conditions	Operation in experiment
56%	With potassium carbonate; In N,N-dimethyl-formamide; at 20.0℃; for 16.0h;	Step B: Preparation of methyl 6-fluoro-2-methyl-3-nitrobenzoate: To a mixture of 6-fluoro-2-methyl-3-nitrobenzoic acid (21.2 g, 0.107 mol), powdered potassium carbonate (36.8, 0.266 mol) in DMF (200 mL) was added methyl iodide (37.8 g, 0.266 mol). The mixture was stirred at ambient temperature for 16 hours, then diluted with water and extracted with EtOAc. The combined organic extracts were washed with brine, dried over sodium sulfate and concentrated under reduced pressure. Column chromatography (20% ethyl acetate/hexane) afforded 12.6 g (56%) of the title compound.
	With potassium carbonate; In N,N-dimethyl-formamide; at 20.0℃; for 12.0h;	Reference Example 46 methyl 6-fluoro-2-methyl-3-nitrobenzoate A crudely purified product (20.7 g) of 6-fluoro-2-methyl-3-nitrobenzoic acid was dissolved in N,N-dimethylformamide (208 mL), and potassium carbonate (28.7 g, 208 mmol) and iodomethane (8.45 mL, 135 mmol) were added at room temperature. The reaction solution was stirred at room temperature for 12 hr, and poured into water, and the mixture was extracted with ethyl acetate. The extract was dried over anhydrous sodium sulfate and the solvent was evaporated under reduced pressure to give the title compound as a crudely purified product (21.0 g, yield 95%). 1H-NMR (CDCl3) δ: 2.53 (3H, s), 3.99 (3H, s), 7.11 (1H, t, J = 8.6 Hz), 8.01 (1H, dd, J = 9.0, 5.0 Hz).
	With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 20.0℃;	To a stirred solution of 2-fluoro-6-methylbenzoic acid (Description 16,20 g, 130 mmol) in conc. sulfuric acid (160 ml) at-15C was added a mixture of fuming nitric acid (7 ml) in conc. sulfuric acid (30 ml). The reaction mixture was warmed to 0C and stirred at this temperature for 30 minutes. The mixture was poured onto ice/water and stirred for 10 minutes, then extracted with ethyl acetate (3 x 200 ml). The combined organic layers were washed with brine, dried over NA2SO4, filtered and evaporated. The residue was dissolved in anhydrous N, N-DIMETHYLFORMAMIDE (250 ml) and potassium carbonate (35.9 g, 260 mmol) added followed by iodomethane (10.5 ml, 169 mmol), and the resulting mixture stirred at room temperature overnight. The reaction was poured into water (1 litre) and extracted with ethyl acetate (3 x 200 ml). The combined organic layers were washed with water (3 x 400 ml), brine (200 ml), dried over NA2SO4, filtered and evaporated. The residue was dissolved in methanol (300 ml), flushed with nitrogen and 10% palladium on carbon (3 g) added. The mixture was hydrogenated at 50 psi until H2 uptake ceased. The catalyst was removed by filtration and the filtrate evaporated to give the title compound (13.6 g, 57%). 1H NMR (500 MHz, CDC13) 8 2.11 (3H, s), 3.92 (3H, s), 6.65 (1H, dd, J 8. 7 and 4.9), 6. 78 (1H, T, J9. 0).

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P222	Do not allow contact with air.
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P263	Avoid contact during pregnancy/while nursing.
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P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
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Code	Phrase
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P321
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P342	If experiencing respiratory symptoms:
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P378
P380	Evacuate area.
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P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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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P402 + P404	Store in a dry place. Store in a closed container.
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P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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CAS No.: 1079992-96-3

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CAS No.: 1079992-96-3

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[ 1079992-96-3 ] 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