1-Isocyanato-4-methanesulfonylbenzene

Base Information

• Chemical Name: 1-Isocyanato-4-methanesulfonylbenzene
• CAS No.: 4418-85-3
• Molecular Formula: C8H7NO3S
• Molecular Weight: 197.21100
• European Community (EC) Number: 818-849-8
• Mol file: 4418-85-3.mol

Synonyms:1-isocyanato-4-methanesulfonylbenzene;4418-85-3;1-isocyanato-4-methylsulfonylbenzene;SCHEMBL3044709;MFCD18251113;AKOS012411024;AB74257;BS-13869;EN300-98428

Chemical Property of 1-Isocyanato-4-methanesulfonylbenzene

Chemical Property:

• PSA: 71.95000
• LogP: 2.13820
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 197.01466426
• Heavy Atom Count: 13
• Complexity: 303

Purity/Quality:

95% ^*data from raw suppliers

1-isocyanato-4-methanesulfonylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)N=C=O

Technology Process of 1-Isocyanato-4-methanesulfonylbenzene

There total 5 articles about 1-Isocyanato-4-methanesulfonylbenzene 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:

bis(trichloromethyl) carbonate (32315-10-9) + 4-methanesulfonylphenylamine (5470-49-5) → p-methylsulphonylphenyl isocyanate (4418-85-3)

Guidance literature:

With triethylamine; In 1,2-dichloro-ethane; at 0 - 85 ℃; for 8.5h; Inert atmosphere;

DOI:10.1016/j.ejmech.2020.112100

Reference yield:

phosgene (75-44-5) + 4-methanesulfonylphenylamine (5470-49-5) → p-methylsulphonylphenyl isocyanate (4418-85-3)

Guidance literature:

With pyridine; In dichloromethane; at 20 ℃;

DOI:10.1016/j.bmcl.2010.10.033

Reference yield:

4-methylsulfonylbenzoyl chloride (40913-92-6) → p-methylsulphonylphenyl isocyanate (4418-85-3)

Guidance literature:

Multi-step reaction with 2 steps

1: acetone; aqueous NaN₃

With sodium azide; acetone;

DOI:10.1007/BF02884676

upstream raw materials:

4-methylsulfonylbenzoyl azide

4-methylsulfonylbenzoyl chloride

phosgene

4-methanesulfonylphenylamine

Downstream raw materials:

<4-Methansulfonyl-phenylcarbamoylmercapto>-essigsaeure-methylamid

<4-Methansulfonyl-phenylcarbamoylmercapto>-essigsaeure-aethylamid

C₂₁H₃₁N₃O₅S