2,6-Dimethylbenzenethiol

Base Information

• Chemical Name: 2,6-Dimethylbenzenethiol
• CAS No.: 118-72-9
• Molecular Formula: C8H10S
• Molecular Weight: 138.233
• Hs Code.: 29309090
• European Community (EC) Number: 204-272-3
• UNII: 3A223G78P4
• DSSTox Substance ID: DTXSID8059477
• Nikkaji Number: J155.603G
• Wikidata: Q27256943
• Metabolomics Workbench ID: 45213
• ChEMBL ID: CHEMBL321211
• Mol file: 118-72-9.mol

Synonyms:2,6-Dimethylthiophenol;2,6-Dimethylbenzenethiol;118-72-9;2,6-dimethyl thiophenol;BENZENETHIOL, 2,6-DIMETHYL-;2,6-Xylenethiol;2,6-Xylyl mercaptan;2,6-Dimethylphenylthiol;FEMA No. 3666;2,6-Dimethyl-benzenethiol;2,6-dimethylbenzene-1-thiol;CHEMBL321211;UNII-3A223G78P4;EINECS 204-272-3;3A223G78P4;2,6-Thioxylenol;m-Xylene-2-thiol;MFCD00010021;2-Mercapto-m-xylene;2,6-Xylenethiol, 8CI;2,6-Dimethylbenzenethiol #;SCHEMBL191201;DTXSID8059477;2,6-Dimethylbenzenethiol, 95%;FEMA 3666;AMY18884;BDBM50409547;AKOS006223922;2,6-DIMETHYLTHIOPHENOL [FHFI];2,6-Dimethylbenzenethiol, >=95%, FG;AS-58173;CS-0153692;FT-0610698;D83372;EN300-673700;J-507525;Q27256943

Chemical Property of 2,6-Dimethylbenzenethiol

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 0.187mmHg at 25°C
• Melting Point: -30°C (estimate)
• Refractive Index: n20/D 1.575
• Boiling Point: 218.2 °C at 760 mmHg
• PKA: 7.03±0.50(Predicted)
• Flash Point: 85.6 °C
• PSA: 38.80000
• Density: 1.027 g/cm³
• LogP: 2.59210
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Moisture Sensitive
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 138.05032149
• Heavy Atom Count: 9
• Complexity: 80.6

Purity/Quality:

98.00% ^*data from raw suppliers

2,6-Dimethylbenzenethiol ≥95%, FG ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-36-7/9

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)C)S
• Description: 2,6-Dimethylbenzenethiol, also known as 2,6-dimethyl thiophenol or 2,6-xylenethiol, the molecular formula is C8H10S, which belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom. 2,6-Dimethylbenzenethiol is a very weakly acidic compound (based on its pKa). 2,6-Dimethylbenzenethiol is a meaty, metallic, and phenolic tasting compound. 2,6-Dimethylbenzenethiol is found in animal foods. It is present in boiled beef. It is a flavouring ingredient. 2,6-Dimethylbenzenethiol was used in the synthesis of (2,6-Me2C6H3S)2Pb by reacting with Pb(OAc)2.
• Uses: 2,6-Dimethylbenzenethiol was used in the synthesis of (2,6-Me2C6H3S)2Pb by reacting with Pb(OAc)2.

Technology Process of 2,6-Dimethylbenzenethiol

There total 8 articles about 2,6-Dimethylbenzenethiol 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: 96.0%

benzyl (2,6-dimethylphenyl) sulfide → 2,6-dimethylbenzene-1-thiol (118-72-9)

Guidance literature:

With bis(cyclopentadienyl)titanium dichloride; dibutylmagnesium; In n-heptane; diethylene glycol dimethyl ether; at 0 ℃; for 1h;

DOI:10.1016/j.tetlet.2006.05.120

Reference yield: 94.0%

bis(2,6-dimethylphenyl)disulfide (2905-17-1) → 2,6-dimethylbenzene-1-thiol (118-72-9)

Guidance literature:

With indium; ammonium chloride; In ethanol; for 1h; Heating;

Reference yield: 83.0%

2,6-dimethyliodobenzene (608-28-6) → 2,6-dimethylbenzene-1-thiol (118-72-9)

Guidance literature:

With copper(l) iodide; thiourea; L-proline; sodium t-butanolate; In dimethyl sulfoxide; at 90 ℃; for 24h; Inert atmosphere;

DOI:10.1002/cjoc.201090246

upstream raw materials:

potassium ethyl xanthogenate

2,6-Dimethylphenyl diazonium chloride

bis(2,6-dimethylphenyl)disulfide

2,6-dimethylaniline

Downstream raw materials:

bis(2,6-dimethylphenyl)disulfide

2,6-dimethyl-4-tert-butylbenzenethiol

[2,5-Dichloro-4-(2,6-dimethyl-phenylsulfanylthiocarbonylamino)-phenyl]-dithiocarbamic acid 2,6-dimethyl-phenyl ester

2-(2,6-dimethyl-phenylsulfanyl)-4,5-dihydro-thiazole

Refernces

• 1、 Campaigne,Osborn. "-". . p. 561. Retrieved 1957.
• 2、 Xu, Hua-Jian,Liang, Yu-Feng,Cai, Zhen-Ya,Qi, Hong-Xia,Yang, Chun-Yan,Feng, Yi-Si. "CuI-nanoparticles-catalyzed selective synthesis of phenols, anilines, and thiophenols from aryl halides in aqueous solution". experimental part. p. 2296 - 2300. Retrieved 2011/06/17.
• 3、 Akao, Atsushi,Nonoyama, Nobuaki,Yasuda, Nobuyoshi. "A mild and practical deprotection method for benzyl thioethers". . p. 5337 - 5340. Retrieved 2007/10/03.