2,5-Dimethylbenzenethiol

Base Information

• Chemical Name: 2,5-Dimethylbenzenethiol
• CAS No.: 4001-61-0
• Molecular Formula: C8H10S
• Molecular Weight: 138.233
• Hs Code.: 29309090
• European Community (EC) Number: 223-649-3
• UNII: 2NV04MU9ER
• DSSTox Substance ID: DTXSID3063259
• Nikkaji Number: J155.602I
• Wikidata: Q72472241
• ChEMBL ID: CHEMBL1433856
• Mol file: 4001-61-0.mol

Synonyms:2,5-Dimethylthiophenol;2,5-Dimethylbenzenethiol;4001-61-0;Benzenethiol, 2,5-dimethyl-;2,5-Xylenethiol;2,5-dimethylbenzene-1-thiol;2,5-Dimethyl thiophenol;EINECS 223-649-3;MFCD00010020;2,5-dimethyl-benzenethiol;2NV04MU9ER;p-Xylenethiol;2-Mercapto-p-xylene;2,5dimethylthiophenol;2,5-dimethyl-thiophenol;2,5-Dimethyl-benzolthiol;UNII-2NV04MU9ER;2,5-Dimethylbenzenethiol #;SCHEMBL394229;CHEMBL1433856;DTXSID3063259;2,5-Dimethylbenzenethiol, 97%;AC9804;AKOS000120704;PS-5796;NCGC00189400-01;AC-10704;SY049369;D2393;FT-0610458;EN300-20977;2,5-Dimethylbenzenethiol, 90%, technical grade;W-106394

Chemical Property of 2,5-Dimethylbenzenethiol

Chemical Property:

• Appearance/Colour: clear light yellow liquid
• Vapor Pressure: 0.366mmHg at 25°C
• Melting Point: -30°C (estimate)
• Refractive Index: n20/D 1.5698(lit.)
• Boiling Point: 205 °C at 760 mmHg
• Flash Point: 83 ºC
• PSA: 38.80000
• Density: 1.027 g/cm³
• LogP: 2.59210
• Sensitive.: Stench
• 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: 90.6

Purity/Quality:

99% ^*data from raw suppliers

2,5-Dimethylthiophenol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C)S
• Uses: 2,5-Dimethylbenzenethiol was used in the synthesis of poly(2-dodecanoylsulfanyl-p-phenylenevinylene). It was also used in the synthesis of 1,1,2-trichloro-4-(2,5-dimethylphenylthio)-1-buten-3-yne; 1,1,2,4-tetrachloro-4-(2,5-dimethylphenylthio)-1,3-butadiene and 1,1,2-trichloro-4,4-bis(2,5-dimethylphenylthio)-1,3-butadiene.

Technology Process of 2,5-Dimethylbenzenethiol

There total 16 articles about 2,5-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%

3-(2,5-dimethylphenyl)-sulfanyl-propionic acid methyl ester (571167-32-3) → 2,5-dimethylthiophenol (4001-61-0)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at -78 ℃; for 0.166667h;

DOI:10.1021/jo034013h

Reference yield: 90.0%

2,5-dimethylphenyl ethyl xanthate (89816-82-0) → 2,5-dimethylthiophenol (4001-61-0)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; for 3h; Heating;

Reference yield: 82.0%

2-iodo-p-xylene (1122-42-5) → 2,5-dimethylthiophenol (4001-61-0)

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:

2,5-dimethylbenzenesulfonyl chloride

2,5-dimethyl-benzenesulfinic acid

2,5-dimethylphenylmagnesium bromide

2,5-Dimethylaniline

Downstream raw materials:

(2,5-dimethyl-phenylsulfanyl)-acetic acid

2-Acetonylmercapto-1,4-dimethyl-benzol

(4-chloro-2,5-dimethyl-phenylsulfanyl)-acetic acid

3-(2,5-dimethyl-phenylsulfanyl)-propionic acid

Refernces

• 1、 Becht, Jean-Michel,Wagner, Alain,Mioskowski, Charles. "Facile introduction of SH group on aromatic substrates via electrophilic substitution reactions". . p. 5758 - 5761. Retrieved 2007/10/03.
• 2、 Tedjamulia, Marvin L.,Tominaga, Yoshinori,Castle, Raymond N.. "The Synthesis of All of the Dimethyldibenzothiophenes and Monoethyldibenzothiophenes". . p. 1485 - 1495. Retrieved 2007/10/02.