5-Mercapto-2-methoxyphenol

Base Information

• Chemical Name: 5-Mercapto-2-methoxyphenol
• CAS No.: 69845-06-3
• Molecular Formula: C₇H₈O₂S
• Molecular Weight: 156.205
• Hs Code.: 9999999999
• DSSTox Substance ID: DTXSID801311357
• Mol file: 69845-06-3.mol

Synonyms:5-mercapto-2-methoxyphenol;69845-06-3;3-Hydroxy-4-methoxythiophenol;Phenol, 5-mercapto-2-methoxy-;2-methoxy-5-sulfanylphenol;starbld0006070;SCHEMBL14265507;AMY6256;DTXSID801311357;EN300-1831158

Chemical Property of 5-Mercapto-2-methoxyphenol

Chemical Property:

• Melting Point: 41-42 °C
• Boiling Point: 110-115 °C(Press: 1.5 Torr)
• PKA: 6.66±0.10(Predicted)
• Density: 1.254±0.06 g/cm3(Predicted)
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 156.02450067
• Heavy Atom Count: 10
• Complexity: 108

Purity/Quality:

99.00% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)S)O

Technology Process of 5-Mercapto-2-methoxyphenol

There total 2 articles about 5-Mercapto-2-methoxyphenol 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:

5-Thiocyano-2-methoxyphenylbenzoat (69845-04-1) → 3-hydroxy-4-methoxythiophenol (69845-06-3)

Guidance literature:

With lithium aluminium tetrahydride;

DOI:10.1002/jhet.5570150822

Reference yield:

2-methoxyphenyl benzoate (531-37-3) → 3-hydroxy-4-methoxythiophenol (69845-06-3)

Guidance literature:

Multi-step reaction with 2 steps

2: LiAlH₄

With lithium aluminium tetrahydride;

DOI:10.1002/jhet.5570150822

Reference yield: 85.0%

(R)-2-amino-2-ethylhexyl hydrogen sulfate + Di-p-toluoyl-L-tartaric acid (32634-66-5) + 3-hydroxy-4-methoxythiophenol (69845-06-3) → (R)-5-((2-amino-2-ethylhexyl)thio)-2-methoxyphenol di-p-toluoyl-L-tartrate

Guidance literature:

(R)-2-amino-2-ethylhexyl hydrogen sulfate; With sodium hydroxide; In water; for 2h; Reflux;

3-hydroxy-4-methoxythiophenol; In methanol; at 20 ℃; for 1h; Inert atmosphere;

Di-p-toluoyl-L-tartaric acid; In acetonitrile; at 20 - 45 ℃; for 7h;

upstream raw materials:

5-Thiocyano-2-methoxyphenylbenzoat

2-methoxyphenyl benzoate

Downstream raw materials:

(3,4-dimethoxyphenyl)(methyl)sulfane

(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepin-8-yl trifluoromethanesulfonate

(3R,5R)-3-butyl-3-ethyl-7-(methyloxy)-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepine-8-carbonitrile-1,1-dioxide

Refernces