20205-29-2|2,3,3-Trimethyl-1-propyl-3H-indol-1-ium iodide| Ambeed

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CAS No. :	20205-29-2
Formula :	C₁₄H₂₀IN
M.W :	329.21
SMILES Code :	CC1(C)C(C)=[N+](CCC)C2=C1C=CC=C2.[I-]

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

Yield	Reaction Conditions	Operation in experiment
96%	In butan-1-ol; benzene; at 160℃; for 10h;Inert atmosphere;	la (500 mg, 2.9 mmol, lequiv) and lb (1.91g, 5.81 mmol, 2 equiv) were dissolved in n-butanol (BuOH)-benzene (7:3) under N2 atmosphere, and refluxed at 160 C for 10 hours with a Dean-Stark condenser. Afterwards, the solvent was evaporated, and the resulting green solid was washed with Et20 and purified by flash chromatography (DCM-MeOH, 50:1) to obtain 1 as a green solid (1.8 g, 96%). 1H- NMR (300 MHz, CDC13) 5=1.06 (t, 6H, J=7.5 Hz), 1.31 (m, 4H), 1.64 (s, 12H), 1.95 (m, 2H), 2.73 (m, 4H), 4.15 (t, 4H, J=6.9Hz), 6.23 (d, 2H, J=14.2 Hz), 7.15-7.72 (m, 8H), 8.19 (d, 2H, J=13.8 Hz). tR: 5.64 min, ESI m/z (C36H44C1N2+), calc: 539.4; found: 539.1.
85.3%	With sodium acetate; In toluene;Inert atmosphere; Reflux; Dean-Stark;	Compound 3 (0.5 g, 2.9 mmol) and compound 4 (1.91 g, 5.81 mmol) were dissolved in BuOH-toluene (25 mL, 7:3, v:v) under Ar, and the solution was refluxed overnight in a 100-mL flask with three necks installed with a Dean-Stark condenser to remove generated water. Then, all solvents were removed under vacuum and the residual solid was purified with a flash chromatography (DCM:MeOH, 50:1 to 20:1, v:v) to give compound 4 (IR780, 1.6 g, 85.3%) as a dark green solid.
71.17%	In cyclohexane; butan-1-ol; at 100℃; for 10h;Inert atmosphere;	Starting material A (0.86 g, 5 mmol), starting material B (3.29 g, 10 mmol),Add 28 mL of n-butanol and 12 mL of cyclohexaneIn a 100 mL round bottom flask, replace N2 three times with vacuum.The temperature was raised to 100 C and refluxed for 10 hours.After cooling the reaction solution to room temperature,A large amount of metallic luster green solid is produced in the system, suction filtration, petroleum ether,The filter cake was rinsed with ethyl acetate to give 2.37 g of a gold-green solid powder.The yield was 71.17%.

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P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
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P230	Keep wetted
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P378
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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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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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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.: 20205-29-2

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CAS No.: 20205-29-2

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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