942475-12-9|5-Bromo-1,3-diethyl-2-iodobenzene| Ambeed

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Quality Control of [ 942475-12-9 ] Purity: 95% SDS Specification

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Product Details of [ 942475-12-9 ]

CAS No. :	942475-12-9
Formula :	C₁₀H₁₂BrI
M.W :	339.01
SMILES Code :	IC1=C(CC)C=C(Br)C=C1CC
MDL No. :	MFCD09743748
InChI Key :	QNPKMLZHEDDJAX-UHFFFAOYSA-N
Pubchem ID :	44891101

Safety of [ 942475-12-9 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Application In Synthesis of [ 942475-12-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 942475-12-9 ]

[ 942475-12-9 ] Synthesis Path-Downstream 1~14

1
[ 56746-19-1 ]
[ 942475-12-9 ]

Yield	Reaction Conditions	Operation in experiment
13%	With tert.-butylnitrite; iodine; In acetonitrile; at 20 - 30℃; for 4h;	37A: 5-bromo-l,3-diethyl-2-iodobenzene; [00384] A solution of 4-bromo-2,6-diethylaniline (10 g, 44 mmol) in acetonitrile (20 mL) was added dropwise to a solution of I2 (33.4 g, 131.6 mmol), fert-butylnitrite (7.4 mL, 65.8 mmol) in acetonitrile (80 mL), never allowing the internal temperature to exceed 300C. After stirring 4 h at ambient temperature, Na2Sθ3 (100 mL, saturated aqueous) was added and stirred for 1 h. The mixture was extracted with hexanes (3 x 200 mL). The organics were combined, washed with brine, dried over Na2SC>4 and concentrated. The crude oil was purified by flash chromatography (100% hexanes) to afford 37A (1.9 g, 13%) as a red oil. 1H NMR (400 MHz, CDCl3) δ ppm 1.20 (t, /=7.45 Hz, 6 H) 2.77 (q, J=7.58 Hz, 4 H) 7.18 (s, 2 H).
		Step 1: Preparation of 4-bromo-2,6-diethyl-1-iodo benzene <n="168"/>To a stirred mixture of 4-bromo-2,6-diethylaniline (13.6 g, 0.06 mol) in distilled water (14 ml) is added concentrated sulphuric acid (14 ml), followed by brief heating to 60 0C for 1 hour until dissolution is complete. The mixture is allowed to cool to room temperature then further cooled to approximately 0 0C in an ice/salt bath. To this slurry is added an aqueous solution of sodium nitrite (4.1 g, 0.059 mol) in distilled water (20 ml) dropwise over 15 minutes, maintaining the temperature below 5 0C, followed by additional stirring for 30 minutes. The reaction mixture is allowed to come to room temperature and then a solution of aqueous potassium iodide (29.8 g, 0.18 mol) in distilled water (30 ml) is added dropwise at room temperature. After the addition is complete the solution is briefly heated to 80 0C then allowed to cool to room temperature again. The reaction mixture is extracted with ethyl acetate (150 ml x 3) and the organic phase is washed with 1M aqueous hydrochloric acid (75 ml) and aqueous sodium thiosulfate (2 x 75 ml). The organic phase is dried over anhydrous sodium sulphate and concentrated under reduced pressure. The residue is purified by column chromatography on silica gel to give 4-bromo-2,6- diethyl-1-iodobenzene (19 g) as an orange liquid.

References: [1]Dalton Transactions,2018,vol. 47,p. 14515 - 14520.
[2]Chemical Communications,2021,vol. 57,p. 9200 - 9203.
[3]Patent: WO2007/76431,2007,A1 .Location in patent: Page/Page column 162.
[4]Patent: WO2009/74314,2009,A1 .Location in patent: Page/Page column 166-167.

2
[ 942475-12-9 ]
[ 943741-56-8 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 2650 - 2654.

3
[ 942475-12-9 ]
[ 754-05-2 ]
[ 943741-55-7 ]