1063613-39-7|2-(2-Bromo-3-methyl-6-nitrophenyl)-N,N-dimethylethen-1-amine| Ambeed

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CAS No. :	1063613-39-7
Formula :	C₁₁H₁₃BrN₂O₂
M.W :	285.14
SMILES Code :	CN(C)/C=C/C1=C([N+]([O-])=O)C=CC(C)=C1Br

Yield	Reaction Conditions	Operation in experiment
20%	With acetic acid; zinc In water at 0 - 110℃;	[2-(2-Bromo-3-methyl-6-nitro-phenyl)-vinyl]-dimethyl-amine (10 g) was dissolved in AcOH /H₂O(100mL:25mL), cooled to 0°C and treated with Zn (30 g) added slowly in portions. After complete addition, the reaction mixture was heated at 110°C overnight. The mixture was diluted with water and extracted with EtOAc. The organic layer was dried over Na₂S0 and concentrated to give the crude product. The crude product was purified by silica gel column chromatography to afford the title compound (1.4 g, 20 percent) ¹H NMR CDCI₃400 MHz δ 2.47 (m, 3H), 6.50-6.51 (m, 1H), 6.97-6.99 (m, 1 H), 7.12- 7.18(m, 2H), 8.12 (s, 1 H)
1.4 g	With acetic acid; zinc In water at 0 - 110℃;	2-(2-Bromo-3-methyl-6-nitro-phenyl)vinyl]-dimethyl-amine (10 g) was dissolved in AcOH/H₂O (100 mL:25 mL), cooled to 0° C. and treated with Zn (30 g) added slowly in portions. After complete addition, the reaction mixture was heated at 110° C. overnight. The mixture was diluted with water and extracted with EtOAc. The organic layer was dried over Na₂SO₄ and concentrated to give the crude product. The crude product was purified by silica gel column chromatography to afford the title compound (1.4 g, 20percent) ¹H NMR CDCl₃ 400 MHz δ 2.47 (m, 3H), 6.50-6.51 (m, 1H), 6.97-6.99 (m, 1H), 7.12-7.18 (m, 2H), 8.12 (s, 1H)

Yield	Reaction Conditions	Operation in experiment
20%	With acetic acid; zinc; In water; at 0 - 110℃;	[2-(2-Bromo-3-methyl-6-nitro-phenyl)-vinyl]-dimethyl-amine (10 g) was dissolved in AcOH /H2O(100mL:25mL), cooled to 0C and treated with Zn (30 g) added slowly in portions. After complete addition, the reaction mixture was heated at 110C overnight. The mixture was diluted with water and extracted with EtOAc. The organic layer was dried over Na2S0 and concentrated to give the crude product. The crude product was purified by silica gel column chromatography to afford the title compound (1.4 g, 20 %) 1H NMR CDCI3400 MHz delta 2.47 (m, 3H), 6.50-6.51 (m, 1H), 6.97-6.99 (m, 1 H), 7.12- 7.18(m, 2H), 8.12 (s, 1 H)
1.4 g	With acetic acid; zinc; In water; at 0 - 110℃;	2-(2-Bromo-3-methyl-6-nitro-phenyl)vinyl]-dimethyl-amine (10 g) was dissolved in AcOH/H2O (100 mL:25 mL), cooled to 0 C. and treated with Zn (30 g) added slowly in portions. After complete addition, the reaction mixture was heated at 110 C. overnight. The mixture was diluted with water and extracted with EtOAc. The organic layer was dried over Na2SO4 and concentrated to give the crude product. The crude product was purified by silica gel column chromatography to afford the title compound (1.4 g, 20%) 1H NMR CDCl3 400 MHz delta 2.47 (m, 3H), 6.50-6.51 (m, 1H), 6.97-6.99 (m, 1H), 7.12-7.18 (m, 2H), 8.12 (s, 1H)
	With acetic anhydride; zinc; In water; at 110℃; for 4h;	A solution of 4-bromo-5-methylindole (800 mg, 3.8 mmol) in anhydrous ether (8 mL) is added with stirring to a suspension of potassium hydride (560 mg, 4.2 mmol, 30% dispersion in mineral oil) in anhydrous ether at 0 C under argon. The resulting mixture is cooled to-78 C and tert-butyllithium (4.9 mL of 1.7 M in pentane, 8.4 mmol) is slowly added. The resulting cream- colored mixture is stirred at-78 C for 1 hour. Tributylborate (3.1 mL, 11.4 mmol) is slowly added and the reaction mixture is stirred for 1 hour at-78 C before being allowed to slowly warm to room temperature. More anhydrous ether is added to facilitate stirring. After stirring for 24 h, the resulting sticky mixture is diluted with ether and transferred in portions with stirring to a precooled solution of 1 M phosphoric acid (50 mL). After stirring for 30 min, the acidic mixture is extracted with diethyl ether (75 mL x 3) and the combined extracts are extracted with 1 N sodium hydroxide (20 mL x 4). The combined base extracts are cooled with an ice bath, acidified with 1 M phosphoric acid and extracted with EtOAc (20 mL x 3). The combined extracts are washed with brine (20 mL), dried over anhydrous sodium sulfate, filtered and concentrated to obtain a beige residue. The residue is triturated with hexane to obtain the desired 5-methylindole-4-boronic acid as a beige gum.

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Disposal
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CAS No.: 1063613-39-7

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CAS No.: 1063613-39-7

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[ 1063613-39-7 ] Synthesis Path-Upstream 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