1-Isothiocyanato-4-(4-isothiocyanatophenyl)sulfonylbenzene

Base Information

• Chemical Name: 1-Isothiocyanato-4-(4-isothiocyanatophenyl)sulfonylbenzene
• CAS No.: 4430-49-3
• Molecular Formula: C14H8N2O2S3
• Molecular Weight: 332.428
• Hs Code.: 2930909090
• European Community (EC) Number: 671-081-3
• NSC Number: 140913
• DSSTox Substance ID: DTXSID70301076
• Nikkaji Number: J308.110I
• Mol file: 4430-49-3.mol

Synonyms:Isothiocyanatophenyl sulfone;4430-49-3;1-isothiocyanato-4-(4-isothiocyanatophenyl)sulfonylbenzene;1,1'-Sulfonylbis(4-isothiocyanatobenzene);NSC 140913;Isothiocyanic acid, sulfonyldi-p-phenylene ester;1-isothiocyanato-4-((4-isothiocyanatophenyl)sulfonyl)benzene;bis(4-isothiocyanatophenyl) sulfone;NSC140913;SCHEMBL483832;DTXSID70301076;bis(4-isothiocyanatophenyl) sulphone;MFCD00041098;AKOS024411944;NSC-140913;FT-0623041;A826537;1-isothiocyanato-4-(4-isothiocyanatophenyl)sulfonyl-benzene;1-Isothiocyanato-4-[(4-isothiocyanatophenyl)sulfonyl]benzene #

Chemical Property of 1-Isothiocyanato-4-(4-isothiocyanatophenyl)sulfonylbenzene

Chemical Property:

• Vapor Pressure: 2.05E-12mmHg at 25°C
• Melting Point: 187 °C
• Refractive Index: 1.668
• Boiling Point: 547.4 °C at 760 mmHg
• Flash Point: 284.8 °C
• PSA: 131.42000
• Density: 1.33 g/cm³
• LogP: 5.06880
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 331.97479102
• Heavy Atom Count: 21
• Complexity: 497

Purity/Quality:

98%min ^*data from raw suppliers

Isothiocyanatophenyl sulfone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/22:Harmful by inhalation and if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R20/22:Harmful by inhalation and if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: R20/22:Harmful by inhalation and if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1N=C=S)S(=O)(=O)C2=CC=C(C=C2)N=C=S

Technology Process of 1-Isothiocyanato-4-(4-isothiocyanatophenyl)sulfonylbenzene

There total 8 articles about 1-Isothiocyanato-4-(4-isothiocyanatophenyl)sulfonylbenzene 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: 88.0%

thiophosgene (463-71-8) + dapsone (80-08-0) → 4,4′-sulfonylbis(isothiocyanatobenzene) (4430-49-3)

Guidance literature:

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

DOI:10.1080/10426500802505408

Reference yield: 38.0%

Bis[4-(4-chloro-5H-1,2,3-dithiazol-5-ylideneamino)phenyl]sulfone → 4,4′-sulfonylbis(isothiocyanatobenzene) (4430-49-3)

Guidance literature:

With ethylmagnesium bromide; In tetrahydrofuran; for 3h; Heating;

DOI:10.1039/a908742g

Reference yield:

C14H12N2O2S5 → 4,4′-sulfonylbis(isothiocyanatobenzene) (4430-49-3)

Guidance literature:

With dmap; di-tert-butyl dicarbonate; at 20 ℃; Cooling with ice;

DOI:10.2174/1570178615666181011145219

upstream raw materials:

4,4'-thiobisaniline

dapsone

thiophosgene

Downstream raw materials:

4,4'-bis[thiocarbamic acid O-methyl ester]-1,1'-diphenyl sulfone

4,4'-bis[thiocarbamic acid O-propyl ester]-1,1'-diphenyl sulfone

4,4'-bis[3-propyl-2-thioxo]-1,1'-diphenyl sulfone

4,4'-bis[thiocarbamic acid O-ethyl ester]-1,1'-diphenyl sulfone

Refernces

• 1、 Ghorab,Taha,Radwan,Amin,Shehab,Faker. "Dapson in heterocyclic chemistry, part I: Novel synthesis of sulfone biscompounds for antimicrobial and antitumor activities". experimental part. p. 2891 - 2905. Retrieved 2009/09/06.
• 2、 Ghorab,Amin,El Gaby,Taha,Shehab,Faker. "Dapson in heterocyclic chemistry, part III: Synthesis, antimicrobial, and antitumor activities of some new bisheterocyclic compounds containing biologically active diphenylsulfone moiety". body text. p. 2918 - 2928. Retrieved 2009/09/25.