2-Mercapto-3-methoxybenzonitrile

Base Information

• Chemical Name: 2-Mercapto-3-methoxybenzonitrile
• CAS No.: 88791-24-6
• Molecular Formula: C8H7NOS
• Molecular Weight: 165.216
• DSSTox Substance ID: DTXSID90519737
• Wikidata: Q82383143
• Mol file: 88791-24-6.mol

Synonyms:88791-24-6;2-mercapto-3-methoxybenzonitrile;3-Methoxy-2-sulfanylbenzonitrile;SCHEMBL9404617;DTXSID90519737

Chemical Property of 2-Mercapto-3-methoxybenzonitrile

Chemical Property:

• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.02483502
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC(=C1S)C#N

Technology Process of 2-Mercapto-3-methoxybenzonitrile

There total 7 articles about 2-Mercapto-3-methoxybenzonitrile 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: 90.0%

S-(2-cyano-6-methoxyphenyl)-NN-dimethylthiocarbamate (88791-23-5) → 2-mercapto-3-methoxybenzonitrile (88791-24-6)

Guidance literature:

With sodium hydroxide; In methanol; Heating;

Reference yield:

O-ethyl ester of 2-cyano-6-methoxyphenyl dithiocarbonic acid (939970-65-7) → 2-mercapto-3-methoxybenzonitrile (88791-24-6)

Guidance literature:

With sodium hydroxide; In ethanol; at 65 ℃; for 2h;

DOI:10.1021/jm070050f

Reference yield:

3-methoxy-2-aminobenzonitrile (148932-68-7) → 2-mercapto-3-methoxybenzonitrile (88791-24-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: NaNO₂; conc. HCl; AcOH / H₂O; methanol / 0.17 h / 0 °C

1.2: 56 percent / methanol; H₂O / 0.25 h / 65 °C

2.1: aq. NaOH / ethanol / 2 h / 65 °C

With hydrogenchloride; sodium hydroxide; acetic acid; sodium nitrite; In methanol; ethanol; water;

DOI:10.1021/jm070050f

upstream raw materials:

S-(2-cyano-6-methoxyphenyl)-NN-dimethylthiocarbamate

O-ethyl ester of 2-cyano-6-methoxyphenyl dithiocarbonic acid

3-methoxy-2-aminobenzonitrile

o-vanillinoxime

Downstream raw materials:

3-amino-7-methoxy-1,2-benzisothiazole

Refernces

• 1、 Rahman, Loay K. A.,Scrowston, Richard M.. "7-Substituted Benzothiophenes and 1,2-Benzisothiazoles. Part 1. Hydroxy- or Methoxy-derivatives". . p. 2973 - 2978. Retrieved 2007/10/02.