3,5-Dimethylthiophenol

Base Information

• Chemical Name: 3,5-Dimethylthiophenol
• CAS No.: 38360-81-5
• Molecular Formula: C8H10S
• Molecular Weight: 138.233
• Hs Code.: 29309090
• European Community (EC) Number: 253-901-8
• UNII: U18S77737Q
• DSSTox Substance ID: DTXSID3068093
• Nikkaji Number: J155.605C
• Wikidata: Q27290551
• Mol file: 38360-81-5.mol

Synonyms:3,5-Dimethylthiophenol;3,5-Dimethylbenzenethiol;38360-81-5;Benzenethiol, 3,5-dimethyl-;3,5-dimethylbenzene-1-thiol;3,5-Xylenethiol;MFCD00040226;UNII-U18S77737Q;EINECS 253-901-8;U18S77737Q;m-Xylene-5-thiol;5-Mercapto-m-xylene;3,5-Dimethyl Thiophenol;3,5dimethylthiophenol;3,5-dimethyl-thiophenol;UNII-FF8DL45MWR;FF8DL45MWR;3,5-dimethylbenzenethiolate;3,5-Dimethylbenzenethiol #;SCHEMBL1145630;DTXSID3068093;3,5-Dimethylbenzenethiol, 90%;3,5-Dimethylbenzenethiol, 96%;EINECS 247-095-7;AKOS006222980;PS-3010;CS-0153247;D4286;FT-0614707;EN300-673715;F20943;A824119;J-511370;Q27290551

Chemical Property of 3,5-Dimethylthiophenol

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 0.209mmHg at 25°C
• Melting Point: -30°C (estimate)
• Refractive Index: n20/D 1.568(lit.)
• Boiling Point: 216.086 °C at 760 mmHg
• PKA: 6.82±0.11(Predicted)
• Flash Point: 85 °C
• PSA: 38.80000
• Density: 1.027 g/cm³
• LogP: 2.59210
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Stench
• XLogP3: 2.9
• 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%,99%, ^*data from raw suppliers

3,5-Dimethylthiophenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22-20/21/22
• Safety Statements: 26-36-36/37-36/37/39-23

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)S)C
• Uses: 3,5-Dimethylbenzenethiol may be employed as a starting reagent in the preparation of Lithium 2-lithio-3,5-dimethylbenzenethiolate. It may also be used in the preparation of 1,1,2-trichloro-4-(3,5-dimethylphenylthio)-1-buten-3-yne and 1,1,2,4-tetrachloro-4-(3,5-dimethylphenylthio)-1,3-butadiene.

Technology Process of 3,5-Dimethylthiophenol

There total 14 articles about 3,5-Dimethylthiophenol 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%

3,5-dimethylphenyl iodide (22445-41-6) → 3,5-Dimethylthiophenol (38360-81-5)

Guidance literature:

With sodiumsulfide nonahydrate; ethane-1,2-dithiol; copper(I) bromide; In dimethyl sulfoxide; at 110 ℃; for 24h; Inert atmosphere; Sealed tube;

Reference yield: 92.0%

3,5-dimethylphenyl ethyl xanthate (89816-83-1) → 3,5-Dimethylthiophenol (38360-81-5)

Guidance literature:

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

Reference yield: 91.0%

trifluoromethanesulfonic acid 3,5-dimethylphenyl ester (219667-41-1) → 3,5-Dimethylthiophenol (38360-81-5)

Guidance literature:

trifluoromethanesulfonic acid 3,5-dimethylphenyl ester; With water; palladium diacetate; caesium carbonate; sodium thiosulfate; XPhos; In toluene; tert-butyl alcohol; at 80 ℃; for 24h; Inert atmosphere;

With hydrogenchloride; zinc; In water; for 1h; Cooling with ice;

DOI:10.1016/j.tetlet.2010.10.128

upstream raw materials:

3,5,5-Trimethylcyclohex-2-en-1-one

3,5-Dimethylphenol

3,5-dimethylphenyl ethyl xanthate

3,5-dimethylaminoaniline

Downstream raw materials:

3,5,3',5'-tetramethyldiphenyldissulfide

2-(3,5-dimethylphenylthio)cyclohexanone

3,5-dimethyl-2-(trimethylsilyl)benzenethiol

NSC 633232

Refernces

• 1、 Xue, Hongyu,Jing, Bing,Liu, Shasha,Chae, Junghyun,Liu, Yajun. "Copper-Catalyzed Direct Synthesis of Aryl Thiols from Aryl Iodides Using Sodium Sulfide Aided by Catalytic 1,2-Ethanedithiol". . p. 2272 - 2276. Retrieved 2017/10/06.
• 2、 Liu, Yajun,Kim, Jihye,Seo, Heesun,Park, Sunghyouk,Chae, Junghyun. "Copper(II)-Catalyzed Single-Step Synthesis of Aryl Thiols from Aryl Halides and 1,2-Ethanedithiol". supporting information. p. 2205 - 2212. Retrieved 2015/07/27.