4-(Chlorosulfonyl)phenyl isocyanate

Base Information

• Chemical Name: 4-(Chlorosulfonyl)phenyl isocyanate
• CAS No.: 6752-38-1
• Molecular Formula: C7H4 Cl N O3 S
• Molecular Weight: 217.633
• Hs Code.: 2929109000
• European Community (EC) Number: 229-812-5
• DSSTox Substance ID: DTXSID50217863
• Nikkaji Number: J298.099A
• Mol file: 6752-38-1.mol

Synonyms:4-(Chlorosulfonyl)phenyl isocyanate;6752-38-1;4-Isocyanatobenzenesulfonyl chloride;4-isocyanatobenzene-1-sulfonyl chloride;p-Isocyanatobenzenesulphonyl chloride;EINECS 229-812-5;C7H4ClNO3S;SCHEMBL165024;4-chlorosulfonylphenylisocyanate;4-chlorosulfonylphenyl-isocyanate;DTXSID50217863;4-(chlorosulphonyl)phenyl isocyanate;4-isocyanatobenzene-sulfonyl chloride;4-(chlorosulphonyl) phenyl isocyanate;AKOS006222062;BP-20163;4-(Chlorosulfonyl)phenyl isocyanate, 97%;FT-0636252;EN300-213114

Chemical Property of 4-(Chlorosulfonyl)phenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.000257mmHg at 25°C
• Melting Point: 55-58 °C(lit.)
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 130 °C1 mm Hg(lit.)
• Flash Point: 140.4°C
• PSA: 71.95000
• Density: 1.46g/cm³
• LogP: 2.66220
• XLogP3: 2.7
• 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%Min ^*data from raw suppliers

4-(Chlorosulfonyl)phenyl isocyanate 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34-36/37-42/43
• Safety Statements: 26-27-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 4-(Chlorosulfonyl)phenyl isocyanate

There total 2 articles about 4-(Chlorosulfonyl)phenyl 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: 70.0%

phosgene (75-44-5) + 4-aminobenzene sulfonic acid (121-57-3,856062-06-1) → 4-chlorosulfonylbenzene isocyanate (6752-38-1)

Guidance literature:

In N,N-dimethyl-formamide; 1,2-dichloro-benzene; at 165 ℃;

DOI:10.1016/S0040-4039(99)01353-2

Reference yield:

→ 4-chlorosulfonylbenzene isocyanate (6752-38-1)

Guidance literature:

Reference yield: 95.0%

4-chlorosulfonylbenzene isocyanate (6752-38-1) + aniline (62-53-3) → 4-[(anilinocarbonyl)amino]benzenesulfonyl chloride (203640-35-1)

Guidance literature:

In tetrahydrofuran; at 0 ℃; for 1.5h;

DOI:10.1021/jm9707582

upstream raw materials:

phosgene

4-aminobenzene sulfonic acid

Downstream raw materials:

4-[N'-(4-dibutylsulfamoyl-phenyl)-ureido]-benzoic acid

(4-sulfamoyl-phenyl)-carbamic acid-(2-chloro-ethyl ester)

sulfamethoxazole

4-amino-N-isobutylbenzenesulfonamide