4-Chlorobenzenesulfonyl isocyanate

Base Information

• Chemical Name: 4-Chlorobenzenesulfonyl isocyanate
• CAS No.: 5769-15-3
• Molecular Formula: C7H4 Cl N O3 S
• Molecular Weight: 217.633
• Hs Code.: 2929109000
• European Community (EC) Number: 623-562-4
• DSSTox Substance ID: DTXSID60206389
• Nikkaji Number: J150.092I
• Mol file: 5769-15-3.mol

Synonyms:4-Chlorobenzenesulfonyl isocyanate;5769-15-3;p-Chlorobenzenesulfonyl isocyanate;4-chlorobenzensulfonyl isocyanate;4-Chlorobenzenesulfonylisocyanate;4-chloro-N-(oxomethylidene)benzenesulfonamide;MFCD00009978;p-chlorophenylsulfonylisocyanate;4-chlorophenylsulfonylisocyanate;p-chlorobenzenesulfonylisocyanate;SCHEMBL1125078;p-chlorophenylsulfonyl isocyanate;4-chlorbenzenesulfonyl isocyanate;4-chlorobenzene sulfonylisocyanate;DTXSID60206389;4-Chloro-benzensulfonyl Isocyanate;BCP22067;(p-chlorophenyl)-sulphonyl isocyanate;GEO-00652;AKOS005254413;4-Chlorobenzenesulfonyl isocyanate, 97%;BP-10692;A8217;FT-0618176;W-200442;4-Chlorobenzenesulfonyl isocyanate, technical grade, 85%

Chemical Property of 4-Chlorobenzenesulfonyl isocyanate

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.000237mmHg at 25°C
• Refractive Index: n20/D 1.558(lit.)
• Boiling Point: 121 ºC (0.5 mmHg)
• Flash Point: 49 ºC
• PSA: 71.95000
• Density: 1.457
• LogP: 2.44530
• Storage Temp.: Refrigerator (+4°C) + Flammables area
• Sensitive.: Moisture Sensitive
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 216.9600419
• Heavy Atom Count: 13
• Complexity: 307

Purity/Quality:

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

4-Chlorobenzenesulfonyl isocyanate 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 20/21/22-34-10
• Safety Statements: 26-27-36/37/39-45-25-16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1S(=O)(=O)N=C=O)Cl
• Uses: 4-Chlorobenzenesulfonyl isocyanate is a useful intermediate for organic synthesis and other chemical processes. 4-Chlorobenzenesulfonyl isocyanate may be used as starting reagent in the synthesis of 2-chloroethyl 4-chlorobenzenesulfonyl carbamate and 1-chloro-2-propyl 4-chlorobenzenesulfonyl carbamate.

Technology Process of 4-Chlorobenzenesulfonyl isocyanate

There total 6 articles about 4-Chlorobenzenesulfonyl isocyanate 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: 67.0%

carbon monoxide (201230-82-2) + [N-(p-chlorophenylsulfonyl)imino]phenyliodinane (149552-42-1) → 4-Chlorophenylsulfonyl isocyanate (5769-15-3)

Guidance literature:

bis(benzonitrile)palladium(II) dichloride; In dichloromethane; acetonitrile; for 0.5h; under 28502.3 Torr; Ambient temperature;

DOI:10.1016/S0040-4039(00)73576-3

Reference yield:

4-Chlorobenzenesulfonamide (98-64-6) + n-butyl isocyanide (111-36-4) → 4-Chlorophenylsulfonyl isocyanate (5769-15-3)

Guidance literature:

With phosgene; In 5,5-dimethyl-1,3-cyclohexadiene; at 110 ℃; for 4h;

Reference yield:

chlorpropamide (94-20-2) → 4-Chlorophenylsulfonyl isocyanate (5769-15-3)

Guidance literature:

With COCl₂; In chlorobenzene; at 130 ℃;

upstream raw materials:

phosgene

4-Chlorobenzenesulfonamide

chlorpropamide

isocyanate de chlorosulfonyle

Downstream raw materials:

N-<4-Chlor-benzolsulfonyl>-N'-<4t-phenyl-cyclohexyl>-harnstoff

N-<4-Chlor-benzolsulfonyl>-N'-<4c-phenyl-cyclohexyl>-harnstoff

C₁₅H₁₄ClNO₄S

C₂₁H₂₆ClNO₄S

Refernces

• 1、 Besenyei,Simandi. "Palladium-catalyzed carbonylation of (arylsulfonyliminoido)-benzenes to arylsulfonyl isocyanates". . p. 2839 - 2842. Retrieved 2007/10/02.
• 2、 Carissimi,D'Ambrosio,Grumelli,Milla,Ravenna. "More phenylcyclohexylureas with hypoglycemic action". . p. 155 - 171. Retrieved 2007/10/05.