Benzene, [(1,1-dimethylethyl)thio]-

Base Information

• Chemical Name: Benzene, [(1,1-dimethylethyl)thio]-
• CAS No.: 3019-19-0
• Molecular Formula: C10H14 S
• Molecular Weight: 166.287
• DSSTox Substance ID: DTXSID30184261
• Nikkaji Number: J31.965A
• Wikidata: Q83055163
• Mol file: 3019-19-0.mol

Synonyms:tert-Butyl Phenyl sulfide;Benzene, [(1,1-dimethylethyl)thio]-;Sulfide, tert-butyl phenyl;3019-19-0;Benzene, ((1,1-dimethylethyl)thio)-;t-butylthiobenzene;t-butyl phenyl sulfide;Phenyl tert-butyl sulfide;(tert-Butylsulfanyl)benzene;(tert-Butylsulfanyl)benzene #;SCHEMBL575613;DTXSID30184261;AKOS006243103

Chemical Property of Benzene, [(1,1-dimethylethyl)thio]-

Chemical Property:

• Vapor Pressure: 0.107mmHg at 25°C
• Boiling Point: 229°Cat760mmHg
• Flash Point: 91°C
• PSA: 25.30000
• Density: 0.97g/cm³
• LogP: 3.57720
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 166.08162162
• Heavy Atom Count: 11
• Complexity: 107

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)SC1=CC=CC=C1

Technology Process of Benzene, [(1,1-dimethylethyl)thio]-

There total 48 articles about Benzene, [(1,1-dimethylethyl)thio]- 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%

bromobenzene (108-86-1,52753-63-6) + 2-methylpropan-2-thiol (75-66-1) → tert-butyl phenyl sulfide (3019-19-0)

Guidance literature:

2-methylpropan-2-thiol; With potassium carbonate; In xylene; at 0 - 20 ℃;

bromobenzene; With tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In xylene; at 140 ℃; for 0.4h;

DOI:10.1016/j.tet.2005.03.078

Reference yield: 95.0%

thiophenol (108-98-5) + isobutene (115-11-7,15220-85-6) → tert-butyl phenyl sulfide (3019-19-0)

Guidance literature:

With Amberlyst H-15; In diethyl ether; at -78 - 20 ℃; for 72h;

Reference yield: 94.0%

iodobenzene (591-50-4) + 2-methylpropan-2-thiol (75-66-1) → tert-butyl phenyl sulfide (3019-19-0)

Guidance literature:

With 1,3-bis(2,6-diisopropylphenyl)imidazolium chloride; potassium tert-butylate; nickel diacetate; In N,N-dimethyl-formamide; at 70 ℃; for 2h; Glovebox; Inert atmosphere;

DOI:10.1016/j.tetlet.2012.08.055 DOI:10.1016/j.tetlet.2012.08.055

upstream raw materials:

ethanol

tertiary butyl chloride

sodium thiophenolate

thiophenol

Downstream raw materials:

1-(2-tert-Butylsulfanyl-phenyl)-hexan-1-ol

(tert-butylsulfinyl)benzene

tert-butyl-phenyl sulfone

W(CO)5((CH₃)3CS(C₆H₅))

Refernces

• 1、 Rodríguez-Cruz, Mario A.,Hernández-Ortega, Simón,Valdés, Hugo,Rufino-Felipe, Ernesto,Morales-Morales, David. "C[sbnd]S cross-coupling catalyzed by a series of easily accessible, well defined Ni(II) complexes of the type [(NHC)Ni(Cp)(Br)]". . p. 193 - 198. Retrieved 2020/02/13.
• 2、 Zhuang, Yan-Jun,Qu, Jian-Ping,Kang, Yan-Biao. "Deprotonated Salicylaldehyde as Visible Light Photocatalyst". . p. 4386 - 4397. Retrieved 2020/03/05.