3,4-Dimethylbenzenethiol

Base Information

• Chemical Name: 3,4-Dimethylbenzenethiol
• CAS No.: 18800-53-8
• Molecular Formula: C8H10 S
• Molecular Weight: 138.233
• Hs Code.: 29309070
• European Community (EC) Number: 242-587-8
• UNII: L4F41SS351
• DSSTox Substance ID: DTXSID4066418
• Nikkaji Number: J155.604E
• Wikidata: Q72472247
• Mol file: 18800-53-8.mol

Synonyms:3,4-Dimethylbenzenethiol;18800-53-8;3,4-Dimethylthiophenol;Benzenethiol, 3,4-dimethyl-;3,4-Dimethyl thiophenol;o-Xylene-4-thiol;3,4-Xylenethiol;EINECS 242-587-8;3,4-dimethylbenzene-1-thiol;L4F41SS351;4-Mercapto-o-xylene;MFCD00010023;4-Methylthio-M-Cresol;3,4-dimethyl-thiophenol;3,4-dimethyl-benzenethiol;3-methyl 4-methylthiophenol;3,4-Dimethylbenzenethiol #;SCHEMBL91378;UNII-L4F41SS351;DTXSID4066418;3,4-Dimethylbenzenethiol, 98%;HMS1783E03;AKOS000120651;PS-3445;D3344;FT-0614371;EN300-17284;A813203;W-206373;1,3,4,6-TETRA-O-ACETYL-2-AMINO-2-DESOXY-BETA-D-GLUCOPYRANOSEHYDROCHLORIDE

Chemical Property of 3,4-Dimethylbenzenethiol

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 0.154mmHg at 25°C
• Melting Point: -30°C (estimate)
• Refractive Index: n20/D 1.5736(lit.)
• Boiling Point: 218 °C(lit.)
• PKA: 6.91±0.10(Predicted)
• Flash Point: 90 ºC
• PSA: 38.80000
• Density: 1.027
• LogP: 2.59210
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.3
• 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

3,4-Dimethylthiophenol ^*data from reagent suppliers

Safty Information:

• 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=C(C=C1)S)C
• Uses: 3,4-Dimethylbenzenethiol may be used in chemical synthesis studies.

Technology Process of 3,4-Dimethylbenzenethiol

There total 9 articles about 3,4-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: 95.0%

3,4-dimethylphenyl ethyl xanthate (89816-84-2) → 3,4-dimethylthiophenol (18800-53-8)

Guidance literature:

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

Reference yield: 35.0%

1,2-Dimethyl-4-(methylthio)benzene (65398-69-8) → methylene chloride (74-87-3) + 3,4-dimethylthiophenol (18800-53-8) + 2,3,6,7-Tetramethyl-9,10-dithia-4b,9a-diphospha-indeno[1,2-a]indene (123159-38-6) + C24H27PS3

Guidance literature:

With aluminium trichloride; phosphorus trichloride; for 2h; Yields of byproduct given; Heating;

Reference yield:

4-amino-o-xylene (95-64-7) → 3,4-dimethylthiophenol (18800-53-8)

Guidance literature:

Multistep reaction; (i) aq. NaNO₂, aq. HCl, (ii) potassium ethylxanthate, (iii) KOEt, EtOH;

DOI:10.1021/jo01068a097

upstream raw materials:

3,4-dimethylbenzenesulfonyl chloride

Thiocarbonic acid S-(3,4-dimethyl-phenyl) ester O-methyl ester

4-amino-o-xylene

1,2-Dimethyl-4-(methylthio)benzene

Downstream raw materials:

bis-(3,4-dimethyl-phenyl)-disulfide

⁽⁹⁹⁾TcO((C₂H₅)2NCH₂CH₂N(CH₂CH₂S)2)(SC₆H₃(CH₃)2)

C₂₀H₂₁NO₄S

4-[2-(3,4-dimethyl-phenylsulfanyl)-acetylamino]-1-phenethyl-1H-pyrazole-3-carboxylic acid methyl ester

Refernces

• 1、 Tedjamulia, Marvin L.,Tominaga, Yoshinori,Castle, Raymond N.. "The Synthesis of All of the Dimethyldibenzothiophenes and Monoethyldibenzothiophenes". . p. 1485 - 1495. Retrieved 2007/10/02.