Methyl p-tolyl sulfide

Base Information

• Chemical Name: Methyl p-tolyl sulfide
• CAS No.: 623-13-2
• Deprecated CAS: 87494-89-1
• Molecular Formula: C8H10S
• Molecular Weight: 138.233
• Hs Code.: 29309090
• European Community (EC) Number: 210-773-8
• NSC Number: 6256
• DSSTox Substance ID: DTXSID6060765
• Nikkaji Number: J94.921C
• Wikidata: Q72491686
• Mol file: 623-13-2.mol

Synonyms:Methyl p-tolyl sulfide;623-13-2;4-Methylthioanisole;4-(Methylthio)toluene;p-(Methylthio)toluene;(4-Methylthio)toluene;Benzene, 1-methyl-4-(methylthio)-;p-Tolyl methyl sulfide;Sulfide, methyl p-tolyl;methyl(p-tolyl)sulfane;p-Methylphenyl methyl sulfide;Methyl p-cresyl sulfide;p-Cresyl methyl sulfide;4-Methyl-(1-thiaethyl)benzene;Methyl p-tolyl sulphide;1-methyl-4-methylsulfanylbenzene;1-Methyl-4-(methylsulfanyl)benzene;1-methyl-4-(methylthio)benzene;1-methyl-4-methylsulfanyl-benzene;NSC 6256;EINECS 210-773-8;AI3-18866;4-methylthiotoluene;Methylp-tolylsulfide;4-methyl-thioanisol;4-methyl-thioanisole;methyl(4-tolyl)sulfane;p-tolyl methyl sulphide;4-(methylsulfanyl)toluene;p-Thiocresol, S-methyl-;4-methylphenyl methylsulfide;SCHEMBL76792;methyl 4-methylphenyl sulfide;Methyl p-tolyl sulfide, 99%;DTXSID6060765;1-methyl-4-(methylthio)-benzen;Methyl (4-methylphenyl) sulfide;VHILIAIEEYLJNA-UHFFFAOYSA-;NSC6256;CHEBI:134483;NSC-6256;MFCD00008560;1-Methyl-4-(methylsulfanyl)benzene #;AKOS006220695;FS-4204;AC-16445;CS-0313465;FT-0628800;M0949;D91411;A833711;J-522644

Chemical Property of Methyl p-tolyl sulfide

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 0.149mmHg at 25°C
• Refractive Index: n20/D 1.573(lit.)
• Boiling Point: 222.7 °C at 760 mmHg
• Flash Point: 74.2 °C
• PSA: 25.30000
• Density: 1.027g/cm³
• LogP: 2.71690
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 138.05032149
• Heavy Atom Count: 9
• Complexity: 72.6

Purity/Quality:

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

4-(Methylthio)toluene >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)SC
• Uses: Methyl p-Tolyl Sulfide (CAS# 623-13-2) can be used as a potential for drug interaction mediation by polymorphic flavin-containing monooxygenase 3 in human livers. It can also be used to analyze peroxide in laundry detergents using liquid chromatography.

Technology Process of Methyl p-tolyl sulfide

There total 137 articles about Methyl 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: 100.0%

Methyl p-tolyl sulfoxide (934-72-5) → 4-methylphenyl methylsulfide (623-13-2)

Guidance literature:

With benzo[1,3,2]dioxaborole; In benzene-d6; at 20 ℃; for 150h;

DOI:10.1016/j.tetlet.2004.09.068

Reference yield: 94.0%

para-thiocresol (106-45-6) + methyl iodide (74-88-4) → 4-methylphenyl methylsulfide (623-13-2)

Guidance literature:

With potassium carbonate; In acetone; at 20 ℃; for 12h;

DOI:10.1002/ejoc.201403105

Reference yield: 87.0%

para-thiocresol (106-45-6) + carbonic acid dimethyl ester (616-38-6) → 4-methylphenyl methylsulfide (623-13-2)

Guidance literature:

With tributyl-amine; In N,N-dimethyl-formamide; at 285 ℃; for 0.05h; under 112511 Torr;

DOI:10.1039/c2gc36226k

upstream raw materials:

methyl magnesium iodide

di(4-methyl)phenylthiosulfonate

diethyl ether

(4-bromophenyl)thioanisole

Downstream raw materials:

2-[(4-methylphenyl)thio]acetic acid

(2-chloromethyl-4-methyl-phenyl)-methyl sulfide

5-methyl-2-methylthiobenzaldehyde

1-(5-methyl-2-methylthiophenyl)propanone

Refernces

• 1、 Wang, Jianqiang,Shi, Fangmin,Dai, Dongyan,Xiong, Liping,Yang, Yongpo. "N-bromosuccinimide/HCl mediated reduction of sulfoxides to sulfides". supporting information. p. 439 - 443. Retrieved 2021/02/03.
• 2、 Miao, Ren-Guan,Qi, Xinxin,Wu, Xiao-Feng. "Synthesis of Aryl Methyl Sulfides from Arysulfonyl Chlorides with Dimethyl Carbonate as the Solvent and C1 Source". supporting information. p. 5219 - 5221. Retrieved 2021/10/19.