Benzene, 1-fluoro-3-[(phenylsulfonyl)methyl]-

Base Information

• Chemical Name: Benzene, 1-fluoro-3-[(phenylsulfonyl)methyl]-
• CAS No.: 130890-90-3
• Molecular Formula: C13H11FO2S
• Molecular Weight: 250.294
• DSSTox Substance ID: DTXSID40461671
• Nikkaji Number: J1.845.166B
• Wikidata: Q82286055

Synonyms:Benzene, 1-fluoro-3-[(phenylsulfonyl)methyl]-;130890-90-3;1-(Benzenesulfonylmethyl)-3-fluorobenzene;1-fluoro-3-((phenylsulfonyl)methyl)benzene;SCHEMBL779990;DTXSID40461671;AKOS034080011;CS-0351513;AB00993951-01;A1-05204;Z291973202

Chemical Property of Benzene, 1-fluoro-3-[(phenylsulfonyl)methyl]-

Chemical Property:

• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 250.04637893
• Heavy Atom Count: 17
• Complexity: 328

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)CC2=CC(=CC=C2)F

Technology Process of Benzene, 1-fluoro-3-[(phenylsulfonyl)methyl]-

There total 2 articles about Benzene, 1-fluoro-3-[(phenylsulfonyl)methyl]- 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: 82.0%

3-fluorobromobenzene (1073-06-9) + methylphenylsulfonate (3112-85-4) → 1-Benzenesulfonylmethyl-3-fluoro-benzene (130890-90-3)

Guidance literature:

methylphenylsulfonate; With lithium hexamethyldisilazane; In tetrahydrofuran; at -20 - 20 ℃; Inert atmosphere;

With zinc(II) chloride; In tetrahydrofuran; at -20 - 20 ℃; for 1h; Inert atmosphere;

3-fluorobromobenzene; With palladium diacetate; XPhos; In tetrahydrofuran; at 65 ℃; Degassed under vacuum; Inert atmosphere;

DOI:10.1016/j.tetlet.2009.12.035

Reference yield:

1-(dibromomethyl)-3-fluorobenzene (455-34-5) + sodium benzenesulfonate (873-55-2) → 1-Benzenesulfonylmethyl-3-fluoro-benzene (130890-90-3)

Guidance literature:

With sodium hydrogencarbonate; In N,N-dimethyl acetamide; water; at 110 ℃; for 8h;

DOI:10.1016/S0040-4039(02)02769-7

Reference yield: 92.0%

1-Benzenesulfonylmethyl-3-fluoro-benzene (130890-90-3) + 4-[2-phenyl-2-(phenylsulfonyl)vinyl]benzaldehyde (530158-31-7) → 1-(3-fluorophenylethynyl)-4-phenylethynylbenzene

Guidance literature:

Multistep reaction;

DOI:10.1016/S0040-4020(03)00912-8

upstream raw materials:

1-(dibromomethyl)-3-fluorobenzene

sodium benzenesulfonate

3-fluorobromobenzene

methylphenylsulfonate

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