5-Chloro-2-iodobenzonitrile

Base Information

• Chemical Name: 5-Chloro-2-iodobenzonitrile
• CAS No.: 549547-88-8
• Molecular Formula: C7H3ClIN
• DSSTox Substance ID: DTXSID80466246
• Nikkaji Number: J2.067.402D
• Wikidata: Q82292769

Synonyms:5-Chloro-2-iodobenzonitrile;549547-88-8;Benzonitrile, 5-chloro-2-iodo-;MFCD09025675;SCHEMBL938654;DTXSID80466246;BS-49935;SY317006;CS-0131319;D87712

Chemical Property of 5-Chloro-2-iodobenzonitrile

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 262.89987
• Heavy Atom Count: 10
• Complexity: 162

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)C#N)I

Technology Process of 5-Chloro-2-iodobenzonitrile

There total 1 articles about 5-Chloro-2-iodobenzonitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-chloro-benzonitrile (766-84-7) → 5-chloro-2-iodobenzonitrile (549547-88-8)

Guidance literature:

With N-iodo-succinimide; palladium diacetate; toluene-4-sulfonic acid; In 1,2-dichloro-ethane; at 70 ℃; for 12h; Sealed tube;

DOI:10.1021/acs.orglett.2c00140

Reference yield: 7.3%

7-((3aS,4R,6S,6aR)-6-(iodomethyl)-2,2-dimethyltetrahydro-4H-cyclopenta[d][1,3]dioxol-4-yl)-4-methyl-7H-pyrrolo[2,3-d]pyrimidine + 5-chloro-2-iodobenzonitrile (549547-88-8) → 5-chloro-2-(((3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-4H-cyclopenta[d][1,3]dioxol-4-yl)methyl)benzonitrile

Guidance literature:

7-((3aS,4R,6S,6aR)-6-(iodomethyl)-2,2-dimethyltetrahydro-4H-cyclopenta[d][1,3]dioxol-4-yl)-4-methyl-7H-pyrrolo[2,3-d]pyrimidine; With chloro-trimethyl-silane; zinc; In ethylene dibromide; N,N-dimethyl-formamide; at 20 - 60 ℃; for 0.833333h;

5-chloro-2-iodobenzonitrile; With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tris-(o-tolyl)phosphine; In ethylene dibromide; N,N-dimethyl-formamide; at 80 ℃; for 2h; Inert atmosphere;

Reference yield:

(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-4H-cyclopenta[d][1,3]dioxole-4-carbaldehyde + 5-chloro-2-iodobenzonitrile (549547-88-8) → 5-chloro-2-(((3aR,4R,6R,6aS)-2,2-dimethyl-6-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-4H-cyclopenta[d][1,3]dioxol-4-yl)(hydroxy)methyl)benzonitrile

Guidance literature:

5-chloro-2-iodobenzonitrile; With isopropylmagnesium chloride; In tetrahydrofuran; at -78 ℃; for 0.25h;

(3aR,4S,6R,6aS)-2,2-dimethyl-6-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-4H-cyclopenta[d][1,3]dioxole-4-carbaldehyde; In tetrahydrofuran;

upstream raw materials:

3-chloro-benzonitrile

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