3-Methylbenzenethiol

Base Information

• Chemical Name: 3-Methylbenzenethiol
• CAS No.: 108-40-7
• Molecular Formula: C7H8S
• Molecular Weight: 124.207
• Hs Code.: 29309090
• European Community (EC) Number: 203-578-4
• NSC Number: 81219
• UNII: 0TK859NX9S
• DSSTox Substance ID: DTXSID1059361
• Nikkaji Number: J5.076H
• Wikidata: Q27237236
• Mol file: 108-40-7.mol

Synonyms:3-Methylbenzenethiol;m-Thiocresol;108-40-7;m-Toluenethiol;3-Methylthiophenol;3-THIOCRESOL;Benzenethiol, 3-methyl-;m-Methylbenzenethiol;m-Methylthiophenol;m-Mercaptotoluene;3-Mercaptotoluene;m-Tolylmercaptan;3-methylbenzene-1-thiol;Toluene-3-thiol;3-methyl-benzenethiol;Toluene, 3-mercapto-;USAF EK-2680;m-tolylthiol;m-Tolyl Mercaptan;NSC 81219;HSDB 2023;EINECS 203-578-4;BRN 1851959;UNII-0TK859NX9S;0TK859NX9S;NSC-81219;thio-m-cresol;Thio-m-kresol;toluen-3-thiol;Toluenethiol, m-;NSC81219;3-methyl thiophenol;3-methyl-thiophenol;M-THIOCRESOL [MI];3-Methylbenzenethiol, 95%;3-THIOCRESOL [HSDB];(3-METHYLPHENYL)THIOL;SCHEMBL186240;3-METHYLPHENYL MERCAPTAN;DTXSID1059361;CCG-40424;CK1158;MFCD00004843;AKOS005206748;AM10276;PS-5445;LS-154203;FT-0616400;T0289;EN300-53028;Q27237236;M3T

Chemical Property of 3-Methylbenzenethiol

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 0.601mmHg at 25°C
• Melting Point: <-20 °C
• Refractive Index: n20/D 1.5762(lit.)
• Boiling Point: 195 °C at 760 mmHg
• PKA: pK1:6.58 (25°C)
• Flash Point: 72.8 °C
• PSA: 38.80000
• Density: 1.049 g/cm³
• LogP: 2.28370
• Sensitive.: Stench
• Water Solubility.: Insoluble in water
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 124.03467143
• Heavy Atom Count: 8
• Complexity: 70.8

Purity/Quality:

99% ^*data from raw suppliers

3-Methylbenzenethiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xi,Xn
• Statements: 37/38-41-36/37/38-20/21/22
• Safety Statements: 26-39-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Sulfur Compounds
• Canonical SMILES: CC1=CC(=CC=C1)S
• Uses: 3-Methylbenzenethiol is used as an antiseptic, dermatologic agent, and bleach in the manufacture of latex /tolyl mercaptan.

Technology Process of 3-Methylbenzenethiol

There total 22 articles about 3-Methylbenzenethiol 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: 92.0%

3-Iodotoluene (625-95-6) → toluene-3-thiol (108-40-7)

Guidance literature:

3-Iodotoluene; With copper(l) iodide; potassium carbonate; sulfur; In N,N-dimethyl-formamide; at 90 ℃; for 12h; Inert atmosphere;

With sodium tetrahydroborate; In N,N-dimethyl-formamide; at 40 ℃; Inert atmosphere; Cooling with ice;

DOI:10.1021/ol902186d

Reference yield: 92.0%

3-methylthioanisole (4886-77-5) → toluene-3-thiol (108-40-7)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; sodium hydride; diethylamine; In xylene; for 6h; Heating;

DOI:10.1055/s-1982-29868

Reference yield: 85.0%

bis(3-methylphenyl)disulfide (20333-41-9) → toluene-3-thiol (108-40-7)

Guidance literature:

With 1-benzyl-1-azonia-4-azabicyclo[2.2.2]octane tetrahydroborate; In tert-butyl alcohol; for 10h; Heating;

DOI:10.1246/bcsj.68.2595

upstream raw materials:

3-methylphenylsulfonyl chloride

potassium ethyl xanthogenate

m-toluenediazonium chloride

3-methylthioanisole

Downstream raw materials:

1-diethylamino-3-m-tolylsulfanyl-propan-2-ol

ethyl 3-methylphenyl sulphide

5-nitro-2-m-tolylmercapto-pyridine

3-methyl-1-(2,2-dimethoxy-ethyl-sulfanyl)-benzene

Refernces

Potential psychotropic and anthistamine agents: 1- and 3-alkyl-9-(3-dimethylaminopropylidene)- thioxanthenes and 3-alkyl-11-piperazino-10,11-dihydrodibenzo[b,f]thiepins

10.1135/cccc19823134

The research explores the synthesis and pharmacological properties of various thioxanthene and dibenzo[b,f]thiepin derivatives. The study involves the use of chemicals such as 3-methylthiophenol, 3-ethylthiophenol, 2-iodobenzoic acid, (2-iodophenyl)acetic acid, potassium hydroxide, copper, sulfuric acid, polyphosphoric acid, 3-dimethylaminopropylmagnesium chloride, and various piperazine derivatives. These chemicals are used in a series of reactions to produce compounds with potential antihistamine and psychotropic activities. The synthesized compounds are tested for their pharmacological effects, including antihistamine activity, central depressant effects, cataleptic activity, and antireserpine activity. The research aims to investigate the impact of substituents in unusual positions on the pharmacological profiles of these compounds, with potential applications in treating conditions like gastric hyperacidity, ulcers, and central nervous system disorders.