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[ CAS No. 116632-42-9 ]

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type HazMat fee
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Inaccessible (Haz class 6.1), Domestic USD 41.00
Inaccessible (Haz class 6.1), International USD 64.00
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Chemical Structure| 116632-42-9
Chemical Structure| 116632-42-9
Structure of 116632-42-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 116632-42-9 ]

CAS No. :116632-42-9 MDL No. :MFCD00079734
Formula : C7H6ClI Boiling Point : 249.152°C at 760 mmHg
Linear Structure Formula :- InChI Key :N/A
M.W :252.48 g/mol Pubchem ID :-
Synonyms :

Safety of [ 116632-42-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P273-P280-P305+P351+P338 UN#:3082
Hazard Statements:H315-H318-H335-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 116632-42-9 ]

  • Upstream synthesis route of [ 116632-42-9 ]
  • Downstream synthetic route of [ 116632-42-9 ]

[ 116632-42-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 201230-82-2 ]
  • [ 116632-42-9 ]
  • [ 7697-25-8 ]
YieldReaction ConditionsOperation in experiment
69% With water; palladium diacetate; triethylamine; triphenylphosphine In 1,4-dioxane at 110℃; for 2 h; Flow reactor General procedure: For a typical reaction, a Vapourtec 2R+ Series was used as the platform with a Vapourtec Gas/Liquid Membrane Reactor to load the carbon monoxide. The HPLC pump were both set at 0.125 mL/min, temperature of the reactor at 110 °C, pressure of CO at 15 bar with a back pressure regulator of 250 psi (17.24 bar). The system was left running for 2 h to reach steady state after which time the flow streams were switched to pass from the loops where the substrates and catalysts were loaded. The first loop (5 mL) was filled with a solution of palladium acetate (20 mg, 0.08 mmol), triphenylphosphine (48 mg, 0.168 mmol) in 6 mL of 1,4-dioxane while the second loop (5 mL) was filled with a solution made from the ortho-substituted iodoarene substrate (1.68 mmol), triethylamine (0.272 g, 0.374 mL, 2.69 mmol) and water (0.505 g, 28 mmol) in 5.8 mL of 1,4-dioxane. An Omnifit® column filled with 1.71 cm3 (r = 0.33 cm, h = 5.00 cm) of cotton was positioned just before the back pressure regulator to trap any particulate matter formed to avoid blocking of the back pressure regulator. After the substrates were passed through the system, the outlet of the flow stream was directed into a receptacle where the excess carbon monoxide gas was vented off in the fume cupboard. The reaction mixture was then evaporated to dryness, ethyl acetate (25 mL) and sodium carbonate solution (2 M, 10 mL) were added and transferred to a separating funnel. After collecting the aqueous layer, the organic layer was extracted with sodium carbonate solution (2 M, 2 × 10 mL). The combined aqueous layers were acidified by the addition of 2 M HCl solution which was then extracted with ethyl acetate (3 x 25 mL). The organic layer was dried over sodium sulfate, and the solvent evaporated under vacuum to give the crude product as a solid. The crude product was then recrystallised from the appropriate solvent.
Reference: [1] Beilstein Journal of Organic Chemistry, 2016, vol. 12, p. 1503 - 1511
  • 2
  • [ 108-41-8 ]
  • [ 23399-70-4 ]
  • [ 116632-42-9 ]
YieldReaction ConditionsOperation in experiment
> 90 %Chromat. With silver hexafluoroantimonate; iodine In dichloromethane at 20℃; for 16 h; General procedure: The respective silver salt (0.32 g, 1 mmol) and iodine (0.25 g, 1 mmol) were typically added to a stirred solution of the benzene derivative 1a-i (1 mmol) in dichloromethane (3 mL). The reaction mixture was allowed to stir at room temperature for approximately 16 h (see refPreviewPlaceHolderTable 1, refPreviewPlaceHolderTable 2, refPreviewPlaceHolderTable 3, refPreviewPlaceHolderTable 4, refPreviewPlaceHolderTable 5 and refPreviewPlaceHolderTable 6). The reaction mixture was cooled with ice-cold water, quenched with an aqueous solution of sodium metabisulfite (0.2 mL) and, in the case of anilines, 2 M NaOH (0.2 mL). The mixture was filtered through Celite.(R). and the residue was washed with dichloromethane (3.x.3 mL). The combined filtrate was washed with aqueous sodium bicarbonate (3 mL), water (3 mL), and brine (3 mL). The combined organic phases were dried over Na2SO4 and the solvent was removed under reduced pressure. The residue was redissolved in dichloromethane (10 mL) and the percent conversion of the starting material and the yields of the iodination products were determined by GC-MS using diethylene glycol di-n-butyl ether as internal standard. The relative response factor for the respective analyte (RRFA) was calculated from a calibration standard containing known amounts of the internal standard and the respective analytes using the formula RRFA=AIS*MA/(AA*MIS), where AIS is the peak area of the internal standard, AA is the area of an analyte (i.e., starting material or iodination product), MA is the mass of the analyte and MIS is the mass of the internal standard. The mass of the analyte in the reaction mixture was determined as MA=(RRFA*MIS*AA)/AIS. All samples were analyzed at least in duplicate. The iodination products of selected reactions were separated by column chromatography to obtain milligram quantities for their characterization and use as analytical standards. In the case of 3g, the isolated quantities were not sufficient for 13C NMR analysis.
Reference: [1] Tetrahedron, 2011, vol. 67, # 39, p. 7461 - 7469
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