2-Methylbenzenethiol

Base Information

• Chemical Name: 2-Methylbenzenethiol
• CAS No.: 137-06-4
• Deprecated CAS: 1623130-96-0
• Molecular Formula: C7H8S
• Molecular Weight: 124.207
• Hs Code.: 29309070
• European Community (EC) Number: 205-276-8
• NSC Number: 80655
• UNII: 6FU2EGI4VS
• DSSTox Substance ID: DTXSID8047135
• Nikkaji Number: J5.627H
• Wikidata: Q27264832
• Metabolomics Workbench ID: 43945
• ChEMBL ID: CHEMBL3182595
• Mol file: 137-06-4.mol

Synonyms:2-Methylbenzenethiol;o-Toluenethiol;137-06-4;o-Thiocresol;2-Methylthiophenol;2-THIOCRESOL;2-Toluenethiol;o-Tolyl mercaptan;Benzenethiol, 2-methyl-;o-Mercaptotoluene;o-Methylthiophenol;o-Methylbenzenethiol;2-Methylphenylthiol;Toluene-2-thiol;2-Methylbenzene-1-thiol;Tolylthiol, o-;Tolylmercaptan, o-;Toluene, 2-mercapto-;USAF EK-2676;Benzenethiol, methyl-;FEMA No. 3240;Thiocresol;Toluenethiol, o-;NSC 80655;2-methyl-benzenethiol;HSDB 2022;EINECS 205-276-8;UNII-6FU2EGI4VS;6FU2EGI4VS;BRN 0774068;DTXSID8047135;NSC-80655;o-tolylthiol;tolyl thiol;ortho-thiocresol;thio-o-cresol;O-Tolylmercaptan;2-Mercaptotoluene;2-Methylbenzothiol;NSC80655;2-Mercapto-Toluene;MFCD00004838;2-methyl benzenethiol;O-Toluenethiol, 8CI;Bencenotiol, 2-metil-;O-THIOCRESOL [MI];WLN: SHR B1;2-Methylbenzenethiol, 95%;2-THIOCRESOL [HSDB];SCHEMBL162167;o-Toluenethiol, >=97%, FG;CHEMBL3182595;DTXCID6027135;FEMA 3240;2-METHYLTHIOPHENOL [FHFI];CHEBI:178255;Tox21_302483;AKOS005207051;PS-6300;NCGC00256758-01;CAS-137-06-4;LS-154204;FT-0613440;T0288;EN300-50139;J-510037;Q27264832

Chemical Property of 2-Methylbenzenethiol

Chemical Property:

• Appearance/Colour: Clear colourless to slighty yellow-brown liquid
• Vapor Pressure: 0.601mmHg at 25°C
• Melting Point: 10-12 °C(lit.)
• Refractive Index: n20/D 1.578(lit.)
• Boiling Point: 195 °C at 760 mmHg
• PKA: pK1:6.64 (25°C)
• Flash Point: 63.9 °C
• PSA: 38.80000
• Density: 1.049 g/cm³
• LogP: 2.28370
• Storage Temp.: Store below +30°C.
• Sensitive.: Stench
• Water Solubility.: insoluble
• XLogP3: 2.9
• 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

2-Thiocresol ^*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: 26-39-36/37/39-23

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Sulfur Compounds
• Canonical SMILES: CC1=CC=CC=C1S
• Uses: 2-Thiocresol performs a fungicidal and inhibitory activity against Histoplasma capsulatum. Reagent for molecular modeling and preparation of 4-hydroxy-5,6-dihydropyrones as inhibitors of HIV protease.

Technology Process of 2-Methylbenzenethiol

There total 36 articles about 2-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: 98.5%

2-methylphenyl bromide (95-46-5) → 2-thiocresol (137-06-4)

Guidance literature:

With hydrogen sulfide; at 360 ℃; Reagent/catalyst;

Reference yield: 96.0%

ortho-methylphenyl iodide (615-37-2) → 2-thiocresol (137-06-4)

Guidance literature:

With copper(ll) sulfate pentahydrate; ethane-1,2-dithiol; potassium hydroxide; In water; dimethyl sulfoxide; at 90 ℃; for 20h; Inert atmosphere;

DOI:10.1002/adsc.201400941

Reference yield: 96.0%

bis(2-methylphenyl)disulfide (4032-80-8) → 2-thiocresol (137-06-4)

Guidance literature:

With sodium tetrahydroborate; lithium chloride; In tetrahydrofuran; at 0 - 35 ℃;

upstream raw materials:

ortho-tolylmagnesium bromide

2-methylbenzene diazonium

2-methylchlorobenzene

4-bromo-toluene-2-sulfonic acid

Downstream raw materials:

1-(o-tolylmercapto-methyl)-piperidine

2-(2-o-tolylmercapto-ethyl)-pyridine

4-methylthio-1-(o-carboxybenzoyl)benzene

7-methyl-4-(β-o-tolylmercapto-phenethyl)-coumarin