Methyl phenyl sulfone

Base Information

• Chemical Name: Methyl phenyl sulfone
• CAS No.: 3112-85-4
• Molecular Formula: C7H8 O2 S
• Molecular Weight: 156.205
• Hs Code.: 29309090
• European Community (EC) Number: 221-476-8
• NSC Number: 41587
• UNII: 150B65AI4O
• DSSTox Substance ID: DTXSID1075228
• Nikkaji Number: J43.505H
• Wikidata: Q27251665
• ChEMBL ID: CHEMBL116841
• Mol file: 3112-85-4.mol

Synonyms:METHYL PHENYL SULFONE;3112-85-4;(Methylsulfonyl)benzene;methylsulfonylbenzene;Benzene, (methylsulfonyl)-;Phenyl methyl sulfone;Sulfone, methyl phenyl;(Phenylsulfonyl)methane;methylphenylsulfone;(Methylsulphonyl)benzene;Methyl phenyl sulphone;1-(Methylsulfonyl)benzene-4-D;methanesulfonylbenzene;phenylmethylsulfone;methylphenyl sulfone;NSC 41587;Methanesulfonyl-benzene;EINECS 221-476-8;MFCD00014741;BRN 1906914;UNII-150B65AI4O;2122800-11-5;150B65AI4O;NSC-41587;4-06-00-01468 (Beilstein Handbook Reference);methylphenyl sulphone;Phenyl(methyl)sulfon;methyl(phenyl)sulfone;methanesulphonylbenzene;Phenyl methyl sulphone;1-(Methylsulfonyl)Benzene;Benceno, (metilsulfonil)-;Bionet2_000393;SCHEMBL78253;CHEMBL116841;DTXSID1075228;HMS1365B19;AMY27999;Benzene, (methylsulfonyl)- (9CI);NSC41587;STR03539;MFCD31699939;STL220308;AKOS000279256;AC-16482;Methyl phenyl sulfone, >=98.0% (GC);SY018221;SY246294;LS-148003;CS-0011576;FT-0628789;FT-0672161;M0401;EN300-102333;2R-0703;J-620023;W-106915;Q27251665

Chemical Property of Methyl phenyl sulfone

Chemical Property:

• Appearance/Colour: white to off-white crystals
• Vapor Pressure: 0.00175mmHg at 25°C
• Melting Point: 85 - 88 C
• Refractive Index: 1.5248 (estimate)
• Flash Point: 171.4 °C
• PSA: 42.52000
• Density: 1.19 g/cm3
• LogP: 2.17090
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: insoluble
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 156.02450067
• Heavy Atom Count: 10
• Complexity: 182

Purity/Quality:

99.9% ^*data from raw suppliers

Methyl Phenyl Sulfone ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,Xi
• Statements: 22
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CS(=O)(=O)C1=CC=CC=C1
• Uses: Methyl phenyl sulfone, a versatile building block for the construction of chemicals with diverse functionalities

Technology Process of Methyl phenyl sulfone

There total 204 articles about Methyl phenyl sulfone 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: 96.0%

cyclohexenone (930-68-7) + C6H5SO2CH2CuCH3(1-)*Li(1+)=(C6H5SO2CH2CuCH3)Li → methylphenylsulfonate (3112-85-4) + 3-Methylcyclohexanone (591-24-2,625-96-7)

Guidance literature:

With ammonium chloride; In tetrahydrofuran; at 0 ℃;

DOI:10.1039/c39820000358

Reference yield: 94.0%

Ethyl 4-bromobutyrate (2969-81-5) + 4-chlorophenyl methyl sulfone (98-57-7) → diethyl suberate (2050-23-9) + methylphenylsulfonate (3112-85-4) + ethyl 4-(4-(methylsulfonyl)phenyl)butanoate (1365610-71-4) + 4,4'-bis-methanesulfonyl-biphenyl (134368-62-0) + butanoic acid ethyl ester (105-54-4)

Guidance literature:

With pyridine; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 4,4'-Dimethoxy-2,2'-bipyridin; NiI₂*3.5H₂O; sodium iodide; zinc; at 20 - 60 ℃; for 18h; chemoselective reaction;

DOI:10.1021/ja301769r

Reference yield: 91.0%

methyltriphenylbismuthonium tetrafluoroborate (278172-59-1) + benzenesulfinic acid sodium dihydrate (25932-11-0) → methylphenylsulfonate (3112-85-4) + triphenylbismuthane (603-33-8)

Guidance literature:

In N,N-dimethyl-formamide; mixt. (Ph3BiMe)(BF4), sodium benzenesulfinate dihydrate, and DMF was stirred at room temp. for 2 h; water and Et2O was added and stirred, organic phase was separated and dried over MgSO4 and evapd.;

DOI:10.1021/om000095d

upstream raw materials:

methyl magnesium iodide

diethyl ether

phenylsulfonyl fluoride

3-phenylsulfonyl-2-oxo-2H-1-benzopyran

Downstream raw materials:

N-(2-(phenylsulfonyl)-2-propenyl)piperidine

benzenesulfonylacetic acid

3-(phenylsulfonyl)cyclopentanol

5-benzenesulfonyl-3-methyl-pent-1-en-3-ol

Refernces

• 1、 Hosseini-Monfared, Hassan,Bikas, Rahman,Mahboubi-Anarjan, Parisa,Blake, Alexander J.,Lippolis, Vito,Arslan, N. Burcu,Kazak, Canan. "Oxidovanadium(V) complexes containing hydrazone based O,N,O-donor ligands: Synthesis, structure, catalytic properties and theoretical calculations". . p. 90 - 102. Retrieved 2014.
• 2、 Akasaka, Takeshi,Sato, Rikiya,Miyama, Yukiyo,Ando, Wataru. "REACTION OF SINGLET OXYGEN WITH INDANONE PHOSPHAZINE: FORMATION OF KETONE AND LACTONE". . p. 843 - 846. Retrieved 1985.
• 3、 Hachtel, Jochen,Gais, Hans-Joachim. "A method for the conversion of sulfoximines to sulfones: Application to polymer-bound sulfoximines and to the synthesis of chiral sulfones". . p. 1457 - 1465. Retrieved 2000.
• 4、 Liu, Kwang-Ting,Tong, Yung-Chien,Chang, Yie-Hwa. "Asymmetric induction by the stereomutation of racemic methyl phenyl sulfoxide with optically active acids". . p. 2725 - 2728. Retrieved 1980.
• 5、 Choudary, Boyapati M.,Reddy, Chinta Reddy V.,Prakash, Billakanti V.,Kantam, Mannepalli L.,Sreedhar. "The first example of direct oxidation of sulfides to sulfones by an osmate molecular oxygen system". . p. 754 - 755. Retrieved 2003.
• 6、 Subramaniam, Perumal,Selvi, Natesan Thamil. "Picolinic acid promoted oxidative decarboxylation of phenylsulfinylacetic acid by Cr(VI)". . p. 137 - 146. Retrieved 2016.
• 7、 Dabiri, Minoo,Tavil, Hassan Esmaielie,Lehi, Noushin Farajinia,Movahed, Siyavash Kazemi,Mnachekanian Salmasi, Aram,Souri, Sepideh. "Tungstate supported on magnetic ionic liquid-modi?ed graphene oxide as an efficient and recyclable catalyst for the selective oxidation of sulfides". . . Retrieved 2021/11/30.
• 8、 Liu, Teng,Yu, Shiwen,Shen, Xiang,Li, Yixian,Liu, Jianjun,Huang, Chao,Cheng, Feixiang. "High Chemoselectivity in the Construction of Aryl Methyl Sulfones via an Unexpected C-S Bond Formation between Sulfonylhydrazides and Dimethyl Phosphite". . p. 153 - 160. Retrieved 2021/10/04.