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1-bromo-2-cyano-3-iodobenzene is a chemical with a specific purpose. Lookchem provides you with multiple data and supplier information of this chemical.

450412-21-2

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450412-21-2 Usage

Molecular structure

Substituted aromatic compound with a benzene ring and attached bromine, cyanide, and iodine groups

Functional groups

Bromine, cyanide, and iodine

Applications

a. Building block in organic synthesis
b. Versatile intermediate for preparation of functionalized benzene derivatives
c. Used in production of pharmaceuticals, agrochemicals, and dyes

Importance in research

a. Valuable reagent for organic chemistry research
b. Unique structural properties and reactivity

Position of substituents

a. Bromine at the 1st position
b. Cyanide at the 2nd position
c. Iodine at the 3rd position

Physical state

Likely a solid at room temperature (based on molecular weight and structure)

Solubility

Soluble in organic solvents such as dichloromethane, acetone, and ethanol (based on the presence of aromatic ring and functional groups)

Stability

Stable under normal conditions, but may be sensitive to heat, light, or strong oxidizing agents (due to the presence of halogen atoms)

Hazards

Potentially toxic and harmful if inhaled, ingested, or absorbed through the skin (due to the presence of cyanide group)

Check Digit Verification of cas no

The CAS Registry Mumber 450412-21-2 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 4,5,0,4,1 and 2 respectively; the second part has 2 digits, 2 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 450412-21:
(8*4)+(7*5)+(6*0)+(5*4)+(4*1)+(3*2)+(2*2)+(1*1)=102
102 % 10 = 2
So 450412-21-2 is a valid CAS Registry Number.

450412-21-2Upstream product

450412-21-2Relevant academic research and scientific papers

Ring opening of aziridines with ortho-bromophenyl metal reagents: synthesis of 2-substituted indolines

Michaelis, David J.,Dineen, Thomas A.

body text, p. 1920 - 1923 (2009/08/17)

Stabilized ortho-bromo phenyllithium reagents, generated via lithium-halogen exchange of aryl iodides, undergo regioselective ring opening of mono-substituted N-Boc, N-Cbz, and N-tosyl-protected aziridines in good to excellent yields. The resulting ortho-

Generation and suppression of 3-/4-functionalized benzynes using zinc ate base (TMP-Zn-ate): New approaches to multisubstituted benzenes

Uchiyama, Masanobu,Kobayashi, Yuri,Furuyama, Taniyuki,Nakamura, Shinji,Kajihara, Yumiko,Miyoshi, Tomoko,Sakamoto, Takao,Kondo, Yoshinori,Morokuma, Keiji

, p. 472 - 480 (2008/10/09)

We present full details of our new methods for preparing functionalized benzynes with lithium di-alkyl(2,2,6,6-tetramethylpiperidino)zincate (R 2Zn(TMP)Li) through deprotonative zincation as a key reaction. In this system, by choosing appropriate ligands for the zincate, either regioselective zincation of functionalized haloaromatics or the generation of substituted benzynes can be controlled in good yields with excellent chemoselectivity, using the same substrate. Zincation with tBu 2Zn(TMP)Li followed by electrophilic trapping or zincation with Me2Zn(TMP)Li followed by nucleophilic or diene trapping is shown to be a powerful tool for the chemoselective preparation of 1,2,3-/1,2,4- trisubstituted benzene derivatives. These methods offer far greater generality than previous methods for the synthesis of multifunctionalized benzenes. Computational/theoretical studies of the reaction mechanism of this unique benzyne formation indicated that preferential coordination of the dialkylzinc moiety of zincate to halogen is the reason for the reduced activation energy of the elimination, that is, for the formation of the benzyne. The role of the ligands on Zn in accelerating/decelerating the elimination is also discussed.

Direct ortho cupration: A new route to regioselectively functionalized aromatics

Usui, Shinya,Hashimoto, Yuichi,Morey, James V.,Wheatley, Andrew E. H.,Uchiyama, Masanobu

, p. 15102 - 15103 (2008/09/17)

We have developed a direct regio- and chemoselective method for generating functionalized aromatic cuprate compounds through deprotonative directed ortho cupration using TMP(tetramethylpiperidino)-cuprates (R(TMP)Cu(CN)Li2; R = alkyl, phenyl, o

Generation of functionalized asymmetric benzynes with TMP-zincates. Effects of ligands on selectivity and reactivity of zincates

Uchiyama, Masanobu,Miyoshi, Tomoko,Kajihara, Yumiko,Sakamoto, Takao,Otani, Yuko,Ohwada, Tomohiko,Kondo, Yoshinori

, p. 8514 - 8515 (2007/10/03)

We have developed new methods for preparing functionalized benzynes through deprotonative zincation as a key reaction using R2Zn(TMP)Li, and we also describes dramatic ligand effects on the benzyne formation. Deprotonative zincation of various meta-substituted bromobenzenes with Me2Zn(TMP)Li proved effective for the one-pot generation of various 3-functionalized benzynes, particularly those electrophilic substituents such as ester, amide, and cyano. On the other hand, zincation with tBu2Zn(TMP)Li, followed by electrophilic trapping (with I2) proved a powerful tool for the preparation of 1,2,3-trisubstituted aromatic compounds.8 The resultant 1,2,3-trisubstituted benzenes are available as precursors for generation of 3-substituted benzynes by halogen-zinc exchange reactions with Me3ZnLi. These methods offer far greater generality than previous methods for the synthesis of functionalized asymmetric benzynes, and should be of value in new syntheses of various natural products and functional materials. In addition, these results underline the utility of spectator ligands on the central metal of ate complexes as a tunable functionality in the development of new ate complex-promoted reactions. Copyright

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