Butyl p-tolyl sulfide

Base Information

• Chemical Name: Butyl p-tolyl sulfide
• CAS No.: 21784-96-3
• Molecular Formula: C11H16S
• Molecular Weight: 180.314
• Hs Code.: 2930909090
• NSC Number: 194874
• DSSTox Substance ID: DTXSID30944387
• Nikkaji Number: J133.055A
• Wikidata: Q82921604
• Mol file: 21784-96-3.mol

Synonyms:Butyl p-tolyl sulfide;n-Butyl p-tolyl sulfide;4-Methyl-1-(1-thiapentyl)benzene;21784-96-3;Sulfide, butyl p-tolyl;4-(n-Butylthio)toluene;Benzene, 1-(butylthio)-4-methyl-;1-(Butylsulfanyl)-4-methylbenzene;SCHEMBL424971;n-Butyl 4-Methylphenyl Sulfide;DTXSID30944387;NSC194874;1-(Butylsulfanyl)-4-methylbenzene #;AKOS005216199;NSC-194874

Chemical Property of Butyl p-tolyl sulfide

Chemical Property:

• Vapor Pressure: 0.0222mmHg at 25°C
• Boiling Point: 258.4°Cat760mmHg
• Flash Point: 107.9°C
• PSA: 25.30000
• Density: 0.96g/cm³
• LogP: 3.88720
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 180.09727168
• Heavy Atom Count: 12
• Complexity: 104

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCSC1=CC=C(C=C1)C

Technology Process of Butyl p-tolyl sulfide

There total 26 articles about Butyl p-tolyl sulfide 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: 97.0%

butyl(p-tolyl)sulfoxide (30506-35-5) → n-butyl 4-methylphenyl sulfide (21784-96-3)

Guidance literature:

With phosphorus trichloride; In acetonitrile; at 25 ℃; for 0.5h; Temperature; Solvent; Schlenk technique;

DOI:10.1039/c7ob02834b

Reference yield: 96.0%

butyl para-toluenesulfonate (778-28-9) + di(p-tolyl) disulfide (103-19-5) → n-butyl 4-methylphenyl sulfide (21784-96-3)

Guidance literature:

With aluminium trichloride; zinc; In water; acetonitrile; at 65 ℃; for 9h;

DOI:10.1081/SCC-120039486

Reference yield: 94.0%

n-butyllithium (109-72-8,29786-93-4) + di(4-methyl)phenylthiosulfonate (2943-42-2) → n-butyl 4-methylphenyl sulfide (21784-96-3) + p-toluenesulfinic acid lithium salt (16844-27-2)

Guidance literature:

In diethyl ether; hexane; at -10 ℃;

upstream raw materials:

n-butyl magnesium bromide

toluene-4-sulfonic acid phenyl ester

butyl para-toluenesulfonate

para-thiocresol

Downstream raw materials:

4-methyldiphenylamine

(R)-1-(butylsulfinyl)-4-methylbenzene

(S)-1-(butylsulfinyl)-4-methylbenzene

1-(butylsulfonyl)-4-methylbenzene

Refernces

• 1、 Rao, Weidong,Wang, Fei,Wang, Shun-Yi. "Nickel-Catalyzed Reductive Thiolation of Unactivated Alkyl Bromides and Arenesulfonyl Cyanides". . p. 8970 - 8979. Retrieved 2021/07/19.
• 2、 -. "Synthesis method of thioether compounds". Paragraph 0067-0071. . Retrieved 2019/08/02.