2-Iodo-5-methylbenzenesulfonic acid

Base Information

• Chemical Name: 2-Iodo-5-methylbenzenesulfonic acid
• CAS No.: 139778-27-1
• Molecular Formula: C7H7IO3S
• Molecular Weight: 298.101
• DSSTox Substance ID: DTXSID60541045
• Nikkaji Number: J436.265I
• Wikidata: Q72483880
• Mol file: 139778-27-1.mol

Synonyms:2-Iodo-5-methylbenzenesulfonic acid;139778-27-1;2-Iodo-5-methylbenzenesulfonicacid;2-Iodo-5-methylbenzene-1-sulfonic acid;SCHEMBL360272;AMY750;DTXSID60541045;POSSTIHHKTXBTM-UHFFFAOYSA-N;AKOS016003963;Benzenesulfonic acid, 2-iodo-5-methyl-;A885947

Chemical Property of 2-Iodo-5-methylbenzenesulfonic acid

Chemical Property:

• PSA: 62.75000
• Density: 1.979
• LogP: 2.92710
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 297.91606
• Heavy Atom Count: 12
• Complexity: 244

Purity/Quality:

97% ^*data from raw suppliers

2-Iodo-5-MethylbenzenesulfonicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Iodo-5-methylbenzenesulfonic acid

There total 5 articles about 2-Iodo-5-methylbenzenesulfonic acid 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: 65.0%

Sodium 2-iodo-5-methylbenzenesulfonate → 2-Iodo-5-methylbenzenesulfonic acid (139778-27-1)

Guidance literature:

With hydrogenchloride; r.t., 3 h; 50 deg C, 2 h; r.t., overnight;

DOI:10.1021/jo00077a071

Reference yield: 56.0%

2-Amino-5-methylbenzenesulfonic acid (88-44-8) → 2-Iodo-5-methylbenzenesulfonic acid (139778-27-1)

Guidance literature:

2-Amino-5-methylbenzenesulfonic acid; With sodium carbonate; In water;

With sodium nitrite; In water; at 0 ℃; for 0.75h; Further stages;

DOI:10.1002/anie.202013275

Reference yield:

4-tolyl iodide (624-31-7) → 2-Iodo-5-methylbenzenesulfonic acid (139778-27-1) + 4-iodo-toluene-2-sulfonic acid (103675-62-3) + toluene-4-sulfonic acid (104-15-4)

Guidance literature:

With sulfur trioxide; In nitromethane; at 0 ℃; Product distribution; further reagent;

upstream raw materials:

4-tolyl iodide

2-Amino-5-methylbenzenesulfonic acid

Downstream raw materials:

1H-1-(1'-phenylethynyl)-5-methyl-1,2,3-benziodoxathiole 3,3-dioxide

4-Methyl-1,2-diiodobenzene

3-(4-bromophenyl)-6-methyl-1,3,2-benzodithiazolium ylide 1,1-dioxide

3-(4-bromophenyl)-6-(hydroxycarbonyl)-1,3,2-benzodithiazolium ylide 1,1-dioxide