4-Methylsulfonylphenylisothiocyanate

Base Information

• Chemical Name: 4-Methylsulfonylphenylisothiocyanate
• CAS No.: 15863-56-6
• Molecular Formula: C8H7NO2S2
• Molecular Weight: 213.281
• DSSTox Substance ID: DTXSID50567911
• Nikkaji Number: J3.664.846E
• Mol file: 15863-56-6.mol

Synonyms:15863-56-6;4-Methylsulfonylphenylisothiocyanate;1-isothiocyanato-4-methylsulfonylbenzene;Benzene, 1-isothiocyanato-4-(methylsulfonyl)-;1-isothiocyanato-4-(methylsulfonyl)benzene;MFCD09800836;1-isothiocyanato-4-methanesulfonylbenzene;4-(Methylsulfonyl)phenyl isothiocyanate;SCHEMBL2891113;DTXSID50567911;VSEGGIPVCHEXNW-UHFFFAOYSA-N;AKOS000212144;1-isothiocyanato4-methanesulfonylbenzene;SY326242;1-Isothiocyanato-4-(methanesulfonyl)benzene;J-009515

Chemical Property of 4-Methylsulfonylphenylisothiocyanate

Chemical Property:

• PSA: 86.97000
• LogP: 2.90520
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 212.99182081
• Heavy Atom Count: 13
• Complexity: 304

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Methylsulfonylphenylisothiocyanate

There total 7 articles about 4-Methylsulfonylphenylisothiocyanate 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: 90.0%

4-methanesulfonylphenylamine (5470-49-5) + tetramethylammonium trifluoromethanethiolate → 1-isothiocyanato-4-methanesulfonyl-benzene (15863-56-6)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 0.5h;

DOI:10.1021/acs.orglett.7b00689

Reference yield: 89.0%

thiophosgene (463-71-8) + (4-methylsulfonyl)aniline hydrochloride (177662-76-9) → 1-isothiocyanato-4-methanesulfonyl-benzene (15863-56-6)

Guidance literature:

(4-methylsulfonyl)aniline hydrochloride; With calcium carbonate; In dichloromethane; water; at 0 ℃; for 0.0833333h; under 760.051 Torr; Inert atmosphere;

thiophosgene; In dichloromethane; water; at 0 - 20 ℃; under 760.051 Torr; Inert atmosphere;

Reference yield: 85.0%

thiophosgene (463-71-8) + 4-methanesulfonylphenylamine (5470-49-5) → 1-isothiocyanato-4-methanesulfonyl-benzene (15863-56-6)

Guidance literature:

With hydrogenchloride; In water; at 20 ℃; for 1h;

upstream raw materials:

4-methanesulfonylphenylamine

chlorothio-trichloro-methane

(4-methylsulfonyl)aniline hydrochloride

1,1'-Thiocarbonyldiimidazole

Downstream raw materials:

N-(4-Mesylphenyl)-N'-4-(quinolin-2-yl-methoxy)phenyl-thiourea

N³-(4-methanesulfonylphenyl)-1H-[1,2,4]triazole-3,5-diamine