868736-12-3|1-(Benzyloxy)-2,5-difluoro-4-nitrobenzene| Ambeed

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CAS No. :	868736-12-3
Formula :	C₁₃H₉F₂NO₃
M.W :	265.21
SMILES Code :	FC1=CC(OCC2=CC=CC=C2)=C(F)C=C1[N+]([O-])=O

Yield	Reaction Conditions	Operation in experiment
99%	With hydrogen In methanol at 20℃; for 24.3333 h;	10percent palladium on carbon (921 mg) was added to a solution of 1-(benzyloxy)-2,5-difluoro-4-nitrobenzen (9.21 g) in methanol (300 ml), followed by stirring at room temperature under hydrogen atmosphere for 24 hours and 20 minutes. The air of the flask was replaced with nitrogen to stop the reaction, and the catalyst was removed by filtration using celite. The filtrate was distilled off under reduced pressure to give the title compound (4.96 g, 99percent) as a pale brown solid.¹H-NMR Spectrum (DMSO-d₆) δ (ppm): 4.67 (1H, s), 6.53-6.64 (1H, m), 9.03 (1H, s).
99%	With hydrogen In methanol at 20℃; for 24.33 h;	(Reference Example C-2) 4-Amino-2,5-difluorophenol To a solution of 1-(benzyloxy)-2,5-difluoro-4-nitrobenzene (9.21 g) in methanol (300 ml) was added 10 percent palladium on carbon (921 mg), followed by stirring under a hydrogen atmosphere at room temperature for 24 hr and 20 min. The atmosphere in the reaction vessel was replaced with nitrogen to stop the reaction, and the catalyst was filtered through Celite. The filtrate was removed under reduced pressure to provide the titled compound as a brown solid (4.96 g, 99 percent). ¹H-NMR Spectrum (DMSO-d₆) δ (ppm): 4.67 (1H, s), 6.53-6.64 (1H, m), 9.03 (1H, s).
99%	With hydrogen In methanol at 20℃; for 24.3333 h;	(Production Example 95) 4-Amino-2,5-difluorophenol To a solution of 1-(benzyloxy)-2,5-difluoro-4-nitrobenzene (9.21 g) in methanol (300 ml) was added 10 percent palladium on carbon (921 mg), followed by stirring under a hydrogen atmosphere at room temperature for 24 hr and 20 min. The atmosphere in the reaction vessel was replaced with nitrogen to stop the reaction, and the catalyst was filtered through Celite. The filtrate was removed under reduced pressure to provide the titled compound as a brown solid (4.96 g, 99 percent). ¹H-NMR Spectrum (DMSO-d₆) δ (ppm): 4.67 (1H, s), 6.53-6.64 (1H, m), 9.03 (1H, s).

86%	With palladium 10% on activated carbon In tetrahydrofuran; methanol at 32℃; for 10 h;	To a suspension of l-(benzyloxy)-2,5-difluoro-4-nitrobenzene (1.06 g, 4 mmol) in CH₃OH (25 mL) and THF (5 mL) was added Pd/C (185 mg, 17percent). The reaction was stirred at 32 °C under atmosphere for 10 hours, and then filtered through a CELITE^® pad. The organic phase was washed with MeOH (10 mL) and concentrated in vacuo. The residue was stirred in DCM (15 mL), filtered and washed with DCM (20 mL) to give the title compound as a dark brown solid (500 mg, 86percent). MS (ESI, pos. ion) m/z: 146.2 [M+H]⁺; IH NMR (400 MHz, DMSO-i): δ 4.68 (s, 2H), 6.53-6.65 (m, 2H), 9.06 (br s, IH).
86%	With 50% palladium on charcoal; hydrogen In tetrahydrofuran; methanol at 32℃; for 10 h;	Step 2) 4-amino-2,5-difluorophenol [0181] To a suspension of l-(benzyloxy)-2,5-difluoro-4-nitrobenzene (1.06 g, 4 mmol) in CH₃OH (25 mL) and THF (5 mL) was added Pd/C (50 percent Pd content, 185 mg). The reaction was stirred at 32 °C under atmosphere for 10 hours. The mixture was filtered through a CELITE^® pad and the filtrate was concentrated in vacuo. The residue was washed with DCM (15 mL) to give the title compound as a dark brown solid (500 mg, 86 percent). MS (ESI, pos. ion) m/z: 146.2 [M+H]⁺; NMR (400 MHz, DMSO-i): δ (ppm) 4.68 (s, 2H), 6.53-6.65 (m, 2H), 9.06 (br, 1H).
86%	With 50% palladium on charcoal; hydrogen In tetrahydrofuran; methanol at 32℃; for 10 h;	Step 2) 4-amino-2,5-difluorophenol To a suspension of 1-(benzyloxy)-2,5-difluoro-4-nitrobenzene (1.06 g, 4 mmol) in CH₃OH (25 mL) and THF (5 mL) was added Pd/C (50percent Pd content, 185 mg). The reaction was stirred at 32° C. under H₂ atmosphere for 10 hours. The mixture was filtered through a CELITE® pad and the filtrate was concentrated in vacuo. The residue was washed with DCM (15 mL) to give the title compound as a dark brown solid (500 mg, 86percent). MS (ESI, pos. ion) m/z: 146.2 [M+H]⁺; ¹H NMR (400 MHz, DMSO-d₆): δ (ppm) 4.68 (s, 2H), 6.53-6.65 (m, 2H), 9.06 (br, 1H).

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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.
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
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Disposal
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P501	Dispose of contents/container to ...
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CAS No.: 868736-12-3

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CAS No.: 868736-12-3

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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