2-Acetyl-1-(phenylsulfonyl)pyrrole

Base Information

• Chemical Name: 2-Acetyl-1-(phenylsulfonyl)pyrrole
• CAS No.: 86688-88-2
• Molecular Formula: C12H11 N O3 S
• Molecular Weight: 249.29
• European Community (EC) Number: 620-922-2
• DSSTox Substance ID: DTXSID00351665
• Nikkaji Number: J374.994K
• Wikidata: Q82128248
• ChEMBL ID: CHEMBL1703351
• Mol file: 86688-88-2.mol

Synonyms:2-Acetyl-1-(phenylsulfonyl)pyrrole;86688-88-2;1-[1-(Phenylsulfonyl)-1H-pyrrol-2-yl]ethan-1-one;1-[1-(benzenesulfonyl)pyrrol-2-yl]ethanone;1-(1-(Phenylsulfonyl)-1H-pyrrol-2-yl)ethanone;Ethanone,1-[1-(phenylsulfonyl)-1H-pyrrol-2-yl]-;Maybridge1_001641;MLS001181498;SCHEMBL1365701;CHEMBL1703351;1-phenylsulfonyl-2-acetylpyrrole;HMS546C13;DTXSID00351665;HJDMXZKPGSYRAE-UHFFFAOYSA-N;HMS2867I12;CCG-46560;MFCD00067763;AKOS023382111;SMR000567194;2-Acetyl-1-(phenylsulfonyl)pyrrole, 97%;FT-0607085;1-[1-(phenylsulfonyl)pyrrol-2-yl]-1-ethanone;D86974;1-[1-(benzenesulfonyl)-1H-pyrrol-2-yl]-ethanone;1-[1-(phenylsulfonyl)-1H-pyrrol-2-yl]-1-ethanone;SR-01000636251-1;1-[1-(benzenesulfonyl)-1H-pyrrol-2-yl]ethan-1-one;BRD-K04180818-001-07-8

Chemical Property of 2-Acetyl-1-(phenylsulfonyl)pyrrole

Chemical Property:

• Vapor Pressure: 8.61E-08mmHg at 25°C
• Melting Point: 95-96oC(lit.)
• Boiling Point: 435.7oC at 760 mmHg
• Flash Point: 217.3oC
• PSA: 64.52000
• Density: 1.26g/cm3
• LogP: 3.00850
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 249.04596439
• Heavy Atom Count: 17
• Complexity: 379

Purity/Quality:

98%min ^*data from raw suppliers

1-[1-(PHENYLSULFONYL)-1H-PYRROL-2-YL]ETHAN-1-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)C1=CC=CN1S(=O)(=O)C2=CC=CC=C2

Technology Process of 2-Acetyl-1-(phenylsulfonyl)pyrrole

There total 4 articles about 2-Acetyl-1-(phenylsulfonyl)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: 93.0%

N-phenylsulfonylpyrrole (16851-82-4) + acetic anhydride (108-24-7) → 3-acetyl-1-(phenylsulfonyl)pyrrole (81453-98-7) + 1-(1-(phenylsulfonyl)-1H-pyrrol-2-yl)ethan-1-one (86688-88-2)

Guidance literature:

With gallium(III) triflate; 1-dodecyloxy-4-(heptadecafluorooctyl)benzene; In carbon dioxide; at 50 ℃; for 1h; under 60004.8 Torr;

DOI:10.1021/jo0353177

Reference yield: 83.0%

N-phenylsulfonylpyrrole (16851-82-4) + acetic acid (64-19-7,77671-22-8) → 3-acetyl-1-(phenylsulfonyl)pyrrole (81453-98-7) + 1-(1-(phenylsulfonyl)-1H-pyrrol-2-yl)ethan-1-one (86688-88-2)

Guidance literature:

With trifluoroacetic anhydride; In dichloromethane; at 25 ℃; for 2h; Yields of byproduct given;

DOI:10.1021/jo00167a014

Reference yield:

benzenesulfonyl chloride (98-09-9) → 1-(1-(phenylsulfonyl)-1H-pyrrol-2-yl)ethan-1-one (86688-88-2)

Guidance literature:

Multi-step reaction with 2 steps

2: AlCl₃

With aluminium trichloride;

DOI:10.1016/S0040-4039(01)92376-7

upstream raw materials:

N-phenylsulfonylpyrrole

acetic anhydride

acetic acid

benzenesulfonyl chloride

Downstream raw materials:

1-(6-methoxy-pyridin-3-yl)-5-[1-(phenylsulfonyl)pyrrol-2-yl] pyrazole-3-carboxylic acid ethyl ester

4-[1-(phenylsulfonyl)-1H-pyrrol-2-yl]-2, 4-dioxobutanoic acid methyl ester

7-chloro-4-methyl-3-(phenylsulfonyl)-3H-pyrrolo[2,3-c]quinoline

C₁₈H₁₄ClIN₂O₂S