3-(Methylsulfanyl)benzenol

Base Information

• Chemical Name: 3-(Methylsulfanyl)benzenol
• CAS No.: 3463-03-4
• Molecular Formula: C7H8 O S
• Molecular Weight: 140.206
• Hs Code.: 2930909899
• European Community (EC) Number: 821-129-6
• DSSTox Substance ID: DTXSID10432777
• Nikkaji Number: J135.887A
• Wikidata: Q82246883
• Mol file: 3463-03-4.mol

Synonyms:3-(methylsulfanyl)benzenol;3463-03-4;3-(Methylthio)phenol;3-methylsulfanylphenol;3-(methylsulfanyl)phenol;Phenol, m-(methylthio)-;MFCD11207488;Phenol, 3-(methylthio)-;3-Methylsulfanylphenol;Methyl m-hydroxyphenyl sulfide;m-(Methylthio)phenol;3-methylsulfanyi-phenol;3-methylsulfanyl-phenol;3-methylsulphanyl-phenol;SCHEMBL3059745;DTXSID10432777;LCNLSFRRONIQFX-UHFFFAOYSA-N;AKOS005071074;CS-0033742;FT-0680596;EN300-123625;W12966;7T-0807;J-510905

Chemical Property of 3-(Methylsulfanyl)benzenol

Chemical Property:

• Boiling Point: 105-108°/2mm
• PKA: 9.47±0.10(Predicted)
• PSA: 45.53000
• Density: 1.19±0.1 g/cm3(Predicted)
• LogP: 2.11410
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 140.02958605
• Heavy Atom Count: 9
• Complexity: 85

Purity/Quality:

97% ^*data from raw suppliers

3-(Methylsulfanyl)benzenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CC=CC(=C1)O
• Uses: 3-(Methylsulfanyl)benzenol is used in preparation of Formimidamidine derivatives for use against phytopathogenic microorganisms.

Technology Process of 3-(Methylsulfanyl)benzenol

There total 11 articles about 3-(Methylsulfanyl)benzenol 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: 100.0%

3-mercaptophenol (40248-84-8) + methyl iodide (74-88-4) → 3-methylsulfanylphenol (3463-03-4)

Guidance literature:

With triethylamine; In water; at 20 ℃; for 4h; Inert atmosphere;

DOI:10.1021/jacs.6b10278

Reference yield: 88.0%

3-bromo-1-(methylthio)benzene (33733-73-2) → 3-methylsulfanylphenol (3463-03-4)

Guidance literature:

3-bromo-1-(methylthio)benzene; With potassium hydroxide; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 2-((di-adamantan-1-yl)phosphaneyl)-1-(2,6-diisopropylphenyl)-1H-imidazole; In 1,4-dioxane; water; at 100 ℃; for 20h; Inert atmosphere;

With hydrogenchloride; In 1,4-dioxane; water; at 20 ℃; Inert atmosphere;

DOI:10.1002/anie.200804898

Reference yield: 80.0%

(3-(methylthio)phenyl)magnesium bromide (111762-35-7) → 3-methylsulfanylphenol (3463-03-4)

Guidance literature:

With air; In tetrahydrofuran; at -25 ℃; for 0.0566667h; under 12929 Torr; Green chemistry;

DOI:10.1002/anie.201310572

upstream raw materials:

1-methoxy-3-methylsulfanyl-benzene

3-methylmercaptoaniline

(3-methoxyphenyl)magnesium bromide

2,4-lutidine

Downstream raw materials:

2,4-dibromo-5-methylsulfanyl-phenol

1-acetoxy-3-methylsulfanyl-benzene

methanesulfonic acid-(3-methylsulfanyl-phenyl ester)

(3-hydroxy-phenyl)-dimethyl sulfonium ; iodide