3-Phenylbenzenesulfonyl chloride

Base Information

• Chemical Name: 3-Phenylbenzenesulfonyl chloride
• CAS No.: 65685-01-0
• Molecular Formula: C12H9ClO2S
• Molecular Weight: 252.721
• Hs Code.: 2904909090
• European Community (EC) Number: 673-505-2
• DSSTox Substance ID: DTXSID10396648
• Wikidata: Q82197463
• Mol file: 65685-01-0.mol

Synonyms:65685-01-0;3-Phenylbenzenesulfonyl chloride;Biphenyl-3-sulfonyl chloride;[1,1'-Biphenyl]-3-sulfonyl chloride;3-phenylbenzene-1-sulfonyl chloride;3-phenylbenzenesulfonylchloride;[1,1'-Biphenyl]-3-sulfonylchloride;Biphenyl-3-sulphonyl chloride;MFCD01631880;3-phenylbenzenesulphonyl chloride;3-biphenylsulphonylchloride;3-biphenylsulfonyl chloride;SCHEMBL297270;3-Phenylphenylsulfonyl chloride;DTXSID10396648;LKSVJXWZVULUDA-UHFFFAOYSA-N;AR1670;BBL100101;STL302101;AKOS015958789;GS-5478;3-phenylbenzenesulfonyl chloride, AldrichCPR;BB 0260755;CS-0071457;EN300-211208;A923666;F9995-1778

Chemical Property of 3-Phenylbenzenesulfonyl chloride

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 38-40 °C
• Refractive Index: 1.596
• Boiling Point: 397.824 °C at 760 mmHg
• Flash Point: 194.397 °C
• PSA: 42.52000
• Density: 1.321 g/cm³
• LogP: 4.36190
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 252.0011784
• Heavy Atom Count: 16
• Complexity: 314

Purity/Quality:

98%Min ^*data from raw suppliers

Biphenyl-3-sulfonylchloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C,Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=CC(=CC=C2)S(=O)(=O)Cl
• Use Description: 3-Phenylbenzenesulfonyl chloride is a versatile chemical compound with several applications across different fields. In the field of organic synthesis, it serves as a valuable reagent for introducing sulfonyl groups into organic molecules. This transformation is essential in the preparation of various pharmaceuticals and agrochemicals, as sulfonyl-containing compounds often possess important biological activities. In the realm of chemical research, it can be used as a tool for studying chemical reactions and investigating reaction mechanisms. Furthermore, in the field of materials science, 3-Phenylbenzenesulfonyl chloride can be employed in the modification of surfaces and the development of functionalized materials. Its adaptability as a reagent, research tool, and material modifier underscores its significance in advancing organic chemistry, chemical research, and materials science in various applications.

Technology Process of 3-Phenylbenzenesulfonyl chloride

There total 9 articles about 3-Phenylbenzenesulfonyl chloride 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: 69.03%

3-biphenylmonosulfonic acid (41949-30-8) → biphenyl-3-sulfonyl chloride (65685-01-0)

Guidance literature:

With phosphorus pentachloride; trichlorophosphate; for 3h; Reagent/catalyst; Reflux;

Reference yield: 59.0%

[1,1'-biphenyl]-3-yl(benzyl)sulfane (94306-39-5) → biphenyl-3-sulfonyl chloride (65685-01-0)

Guidance literature:

With N-chloro-succinimide; acetic acid; In water; at 20 ℃;

DOI:10.1002/cmdc.201600491

Reference yield: 49.0%

3-bromobiphenyl (2113-57-7) → biphenyl-3-sulfonyl chloride (65685-01-0)

Guidance literature:

With sulfuryl dichloride; tert.-butyl lithium; In hexane; ethyl acetate;

upstream raw materials:

3-bromobiphenyl

tert.-butyl lithium

1-Bromo-3-iodobenzene

phenylboronic acid

Downstream raw materials:

1-(Biphenyl-3-sulfonyl)-5-ethoxy-pyrrolidin-2-one

Biphenyl-3-sulfonic acid [(S)-1-(3-cyano-benzyl)-2-oxo-pyrrolidin-3-yl]-amide

Refernces

• 1、 -. "Synthesis method of biphenyl-3-sulfonyl chloride derivative". . . Retrieved 2021/10/16.
• 2、 Doebelin, Christelle,Patouret, Rémi,Garcia-Ordonez, Ruben D.,Chang, Mi Ra,Dharmarajan, Venkatasubramanian,Kuruvilla, Dana S.,Novick, Scott J.,Lin, Li,Cameron, Michael D.,Griffin, Patrick R.,Kamenecka, Theodore M.. "N-Arylsulfonyl Indolines as Retinoic Acid Receptor-Related Orphan Receptor γ (RORγ) Agonists". . p. 2607 - 2620. Retrieved 2016/12/09.