1-[(4-chlorophenyl)sulfonyl]-1H-pyrrole

Base Information

• Chemical Name: 1-[(4-chlorophenyl)sulfonyl]-1H-pyrrole
• CAS No.: 16851-83-5
• Molecular Formula: C10H8 Cl N O2 S
• Molecular Weight: 241.698
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID40351664
• Nikkaji Number: J656.089J
• Wikidata: Q82128246
• Mol file: 16851-83-5.mol

Synonyms:1-[(4-chlorophenyl)sulfonyl]-1H-pyrrole;16851-83-5;1-(4-chlorophenyl)sulfonylpyrrole;1-(4-Chlorophenylsulfonyl)-1H-pyrrole;1-(4-chlorobenzenesulfonyl)-1H-pyrrole;1-((4-Chlorophenyl)sulfonyl)-1H-pyrrole;1H-Pyrrole, 1-[(4-chlorophenyl)sulfonyl]-;Maybridge1_001769;CBMicro_045913;HMS546I09;DTXSID40351664;MFCD00067753;STK431979;AKOS000597390;CCG-235583;MS-22016;BIM-0045971.P001;FT-0607072;W-205975;Z275166864

Chemical Property of 1-[(4-chlorophenyl)sulfonyl]-1H-pyrrole

Chemical Property:

• Vapor Pressure: 2.1E-06mmHg at 25°C
• Melting Point: 116℃
• Boiling Point: 393.6°Cat760mmHg
• PKA: -8.94±0.70(Predicted)
• Flash Point: 191.9°C
• PSA: 47.45000
• Density: 1.36g/cm³
• LogP: 3.45930
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 240.9964274
• Heavy Atom Count: 15
• Complexity: 298

Purity/Quality:

98%Min ^*data from raw suppliers

1-[(4-CHLOROPHENYL)SULFONYL]-1H-PYRROLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xi:Irritant
• Statements: 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.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN(C=C1)S(=O)(=O)C2=CC=C(C=C2)Cl

Technology Process of 1-[(4-chlorophenyl)sulfonyl]-1H-pyrrole

There total 5 articles about 1-[(4-chlorophenyl)sulfonyl]-1H-pyrrole 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: 92.0%

cis,trans-2,5-dimethoxytetrahydrofuran (696-59-3) + 4-Chlorobenzenesulfonamide (98-64-6) → 1-[(4-chlorophenyl)sulfonyl]-1H-pyrrole (16851-83-5)

Guidance literature:

In water; at 150 ℃; for 0.5h; Microwave irradiation;

DOI:10.1016/j.tetlet.2009.06.079

Reference yield: 63.0%

R53,650-4 → 1-[(4-chlorophenyl)sulfonyl]-1H-pyrrole (16851-83-5) + 1-[(4-chlorophenyl)sulfonyl]-2,5-dihydro-1H-pyrrole

Guidance literature:

With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride; oxygen; copper(II) bis(trifluoromethanesulfonate); In toluene; at 110 ℃; for 24h; under 760.051 Torr; Schlenk technique;

DOI:10.1055/s-0039-1690002

Reference yield:

4-chlorobenzenesulfonyl chloride (98-60-2) → 1-[(4-chlorophenyl)sulfonyl]-1H-pyrrole (16851-83-5) + 1-[(4-chlorophenyl)sulfonyl]-2,5-dihydro-1H-pyrrole

Guidance literature:

Multi-step reaction with 2 steps

1.1: triethylamine / dichloromethane / 0.5 h / 0 °C

1.2: 20 °C

2.1: tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride; copper(II) bis(trifluoromethanesulfonate); oxygen / toluene / 24 h / 110 °C / 760.05 Torr / Schlenk technique

With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride; oxygen; copper(II) bis(trifluoromethanesulfonate); triethylamine; In dichloromethane; toluene;

DOI:10.1055/s-0039-1690002

upstream raw materials:

cis,trans-2,5-dimethoxytetrahydrofuran

4-Chlorobenzenesulfonamide

pyrrole

4-chlorobenzenesulfonyl chloride

Downstream raw materials:

N-(4-((1H-pyrrol-1-yl)sulfonyl)phenyl)-N'-phenylurea

4-chlorophenyl methyl sulfone