3-Chloro-4-iodotoluene

Base Information

• Chemical Name: 3-Chloro-4-iodotoluene
• CAS No.: 116632-42-9
• Molecular Formula: C7H6ClI
• Molecular Weight: 252.482
• Hs Code.: 2903999090
• European Community (EC) Number: 674-031-9
• DSSTox Substance ID: DTXSID70373975
• Nikkaji Number: J2.388.765G
• Wikidata: Q72452693
• Mol file: 116632-42-9.mol

Synonyms:3-Chloro-4-iodotoluene;116632-42-9;2-chloro-1-iodo-4-methylbenzene;Benzene, 2-chloro-1-iodo-4-methyl-;MFCD00079734;3-Chloro-4-iodo-toluene;SCHEMBL551259;DTXSID70373975;1-Iodo-2-chloro-4-methylbenzene;IFXSHBHXDHPWEO-UHFFFAOYSA-N;CK2354;AKOS009319653;AC-9819;AM61740;AS-62004;SY016884;CS-0080413;FT-0642844;2-Chloro-1-iodo-4-methylbenzene, AldrichCPR;A19635;EN300-200230

Chemical Property of 3-Chloro-4-iodotoluene

Chemical Property:

• Vapor Pressure: 0.0368mmHg at 25°C
• Refractive Index: 1.616
• Boiling Point: 249.152 °C at 760 mmHg
• Flash Point: 104.484 °C
• PSA: 0.00000
• Density: 1.807 g/cm³
• LogP: 3.25300
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 251.92028
• Heavy Atom Count: 9
• Complexity: 94.9

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Chloro-4-iodotoluene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,N
• Statements: 36/37/38-51/53-41-37/38
• Safety Statements: 26-36/37/39-61-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)I)Cl

Technology Process of 3-Chloro-4-iodotoluene

There total 4 articles about 3-Chloro-4-iodotoluene 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: 7.0%

2-chloro-4-methyl-benzenamine (615-65-6) → 2-chloro-1-iodo-4-methylbenzene (116632-42-9)

Guidance literature:

With potassium iodide; In water;

Reference yield:

1-chloro-3-methylbenzene (108-41-8) → 4-chloro-1-iodo-2-methylbenzene (23399-70-4) + 2-chloro-1-iodo-4-methylbenzene (116632-42-9)

Guidance literature:

With silver hexafluoroantimonate; iodine; In dichloromethane; at 20 ℃; for 16h; regioselective reaction;

DOI:10.1016/j.tet.2011.07.064

Reference yield:

1-chloro-3-methylbenzene (108-41-8) → 4-chloro-1-iodo-2-methylbenzene (23399-70-4) + 2-chloro-1-iodo-4-methylbenzene (116632-42-9)

Guidance literature:

With sodium nitrate; potassium iodide; In water; trifluoroacetic acid; at 20 ℃; for 15h; Product distribution;

upstream raw materials:

2-chloro-4-methyl-benzenamine

1-chloro-3-methylbenzene

Downstream raw materials:

1-(2-chloro-4-methylphenyl)ethan-1-one

Refernces

• 1、 Joshi, Sudhir N.,Vyas, Sandhya M.,Wu, Huimin,Duffel, Michael W.,Parkin, Sean,Lehmler, Hans-Joachim. "Regioselective iodination of chlorinated aromatic compounds using silver salts". experimental part. p. 7461 - 7469. Retrieved 2011/10/10.
• 2、 -. "Trisubstituted biphenyls". . . Retrieved 2008/06/13.