2-Phenylethyl 4-methylbenzenesulfonate

Base Information

• Chemical Name: 2-Phenylethyl 4-methylbenzenesulfonate
• CAS No.: 4455-09-8
• Molecular Formula: C15H16 O3 S
• Molecular Weight: 276.356
• Hs Code.: 2906299090
• NSC Number: 142250
• DSSTox Substance ID: DTXSID80196218
• Nikkaji Number: J62.923E
• Wikidata: Q83069289
• Mol file: 4455-09-8.mol

Synonyms:4455-09-8;2-Phenylethyl 4-methylbenzenesulfonate;p-Toluenesulfonic acid phenethyl ester;phenethyl 4-methylbenzenesulfonate;PHENETHYL TOSYLATE;Phenethyl p-Toluenesulfonate;2-phenylethyl 4-methylbenzene-1-sulfonate;2-Phenylethyl p-Toluenesulfonate;Phenylethyl Tosylate;2-phenylethyl tosylate;SCHEMBL241683;phenethyl4-methylbenzenesulfonate;CVPPUZPZPFOFPK-UHFFFAOYSA-;DTXSID80196218;BBL022909;MFCD00059322;NSC142250;STL065671;AKOS000499138;NSC 142250;NSC-142250;toluene-4-sulfonic acid phenethyl ester;2-Phenylethyl 4-methylbenzenesulfonate #;NCGC00161069-01;NCGC00161069-02;VS-07277;p-Toluenesulfonic Acid 2-Phenylethyl Ester;CS-0153015;FT-0635305;T0270;D82117;EN300-7235630;InChI=1/C15H16O3S/c1-13-7-9-15(10-8-13)19(16,17)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3

Chemical Property of 2-Phenylethyl 4-methylbenzenesulfonate

Chemical Property:

• Vapor Pressure: 3.71E-07mmHg at 25°C
• Melting Point: 78 °C
• Boiling Point: 428.7°Cat760mmHg
• Flash Point: 213.1°C
• PSA: 51.75000
• Density: 1.196g/cm³
• LogP: 4.02380
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 276.08201554
• Heavy Atom Count: 19
• Complexity: 344

Purity/Quality:

98%,99%, ^*data from raw suppliers

Phenethyl p-Toluenesulfonate >98.0%(T) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=CC=C2

Technology Process of 2-Phenylethyl 4-methylbenzenesulfonate

There total 11 articles about 2-Phenylethyl 4-methylbenzenesulfonate 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: 100.0%

2-phenylethanol (60-12-8) + p-toluenesulfonyl chloride (98-59-9) → 2-phenylethyl tosylate (4455-09-8)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃;

DOI:10.1021/acs.jmedchem.0c02261

Reference yield: 95.0%

2-phenylethanol (60-12-8) + toluene-4-sulfonic acid (104-15-4) → 2-phenylethyl tosylate (4455-09-8)

Guidance literature:

zirconium(IV) chloride; In dichloromethane; for 6h; Heating;

DOI:10.1246/cl.2004.1428

Reference yield: 71.0%

2-phenylethanol (60-12-8) + sodium 4-methylbenzenesulfinate (824-79-3) → 2-phenylethyl tosylate (4455-09-8)

Guidance literature:

With iodine; sodium methylate; In acetonitrile; at 20 ℃; for 5h; Green chemistry;

DOI:10.1039/c5ra00724k

upstream raw materials:

2-phenylethanol

p-toluenesulfonyl chloride

toluene-4-sulfonic acid

phenylacetic acid

Downstream raw materials:

2-deuterioethylbenzene

2-phenethyl iodide

2-Methyl-3-(2-phenethyl)thiazolinium-tosylat

hexylbenzene

Refernces

• 1、 Du, Daohai,Xu, Dandan,Zhu, Licheng,Stazi, Giulia,Zwergel, Clemens,Liu, Yanli,Luo, Zhongyuan,Li, Yuanqing,Zhang, Yuanyuan,Zhu, Kongkai,Ding, Yiluan,Liu, Jingqiu,Fan, Shijie,Zhao, Kaiyan,Zhang, Naixia,Kong, Xiangqian,Jiang, Hualiang,Chen, Kaixian,Zhao, Kehao,Valente, Sergio,Min, Jinrong,Duan, Wenhu,Luo, Cheng. "Structure-Guided Development of Small-Molecule PRC2 Inhibitors Targeting EZH2-EED Interaction". supporting information. p. 8194 - 8207. Retrieved 2021/06/28.
• 2、 Cullen, Danica R.,Gallagher, Ashlee,Duncan, Caitlin L.,Pengon, Jutharat,Rattanajak, Roonglawan,Chaplin, Jason,Gunosewoyo, Hendra,Kamchonwongpaisan, Sumalee,Payne, Alan,Mocerino, Mauro. "Synthesis and evaluation of tetrahydroisoquinoline derivatives against Trypanosoma brucei rhodesiense". . . Retrieved 2021/10/07.