Isobutylthiobenzene

Base Information

• Chemical Name: Isobutylthiobenzene
• CAS No.: 13307-61-4
• Molecular Formula: C10H14 S
• Molecular Weight: 166.287
• Hs Code.: 2930909090
• European Community (EC) Number: 236-334-0
• DSSTox Substance ID: DTXSID50157937
• Nikkaji Number: J100.244I
• Wikidata: Q83026096
• Mol file: 13307-61-4.mol

Synonyms:Isobutylthiobenzene;13307-61-4;Benzene, [(2-methylpropyl)thio]-;2-methylpropylsulfanylbenzene;Isobutyl phenyl sulfide;Sulfide, isobutyl phenyl;EINECS 236-334-0;Benzene, ((2-methylpropyl)thio)-;phenyl-i-butylsulfide;Isobutylphenyl sulfide;(Isobutylsulfanyl)benzene;(Isobutylsulfanyl)benzene #;SCHEMBL94583;DTXSID50157937;[(2-METHYLPROPYL)SULFANYL]BENZENE

Chemical Property of Isobutylthiobenzene

Chemical Property:

• Vapor Pressure: 0.0771mmHg at 25°C
• Boiling Point: 235.3°C at 760 mmHg
• Flash Point: 94.6°C
• PSA: 25.30000
• Density: 0.97g/cm³
• LogP: 3.43470
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 166.08162162
• Heavy Atom Count: 11
• Complexity: 93

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)CSC1=CC=CC=C1

Technology Process of Isobutylthiobenzene

There total 26 articles about Isobutylthiobenzene 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: 94.0%

Isobutyl bromide (78-77-3) + thiophenol (108-98-5) → Isobutylthiobenzene (13307-61-4)

Guidance literature:

With sodium ethanolate; In ethanol; for 3h; Ambient temperature;

DOI:10.1246/bcsj.58.1983

Reference yield: 86.0%

isobutylmercury chloride (27151-74-2) → Isobutylthiobenzene (13307-61-4)

Guidance literature:

With diphenyldisulfane; In benzene; byproducts: PhSHgCl; Irradiation (UV/VIS); nitrogen atmosphere; mercurial and PhSSPh in deoxygenated solvent irradiated (275-W sunlamp, 35-40 °C, 6h);; filtration; solvent removed (vacuum); yield detd. by GLC after aq. Na2S2O3/CH2Cl2 extn.; (CH3)2CHCH2SPh analysed by (1)H NMR, GLC and GCMS;;

DOI:10.1021/ja00219a030

Reference yield: 77.0%

1-nitro-2-methyl-2-phenylthiopropane (52265-30-2) → Isobutylthiobenzene (13307-61-4)

Guidance literature:

With triethylsilane; aluminium trichloride; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1016/S0040-4039(00)96100-8

upstream raw materials:

Isobutyl bromide

potassium thiophenolate

thiophenol

isobutene

Downstream raw materials:

isobutyl phenyl sulfoxide

α-chloroisobutyl phenyl sulfide

(R)-(+)-isobutyl phenyl sulfoxide

(S)-(-)-isobutyl phenyl sulfoxide

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、 Mabasa, Tommy Fredrick,Awe, Babatunde,Laming, Dustin,Kinfe, Henok Hadgu. "Design, synthesis and antiplasmodial evaluation of sulfoximine-triazole hybrids as potential antimalarial prototypes". . p. 683 - 690. Retrieved 2019/08/30.