2-Methoxybenzoyl isothiocyanate

Base Information

• Chemical Name: 2-Methoxybenzoyl isothiocyanate
• CAS No.: 122194-69-8
• Molecular Formula: C9H7NO2S
• Molecular Weight: 193.226
• DSSTox Substance ID: DTXSID00559386
• Mol file: 122194-69-8.mol

Synonyms:2-Methoxybenzoyl isothiocyanate;122194-69-8;SCHEMBL5824394;DTXSID00559386;HOQPANLRGFSQGC-UHFFFAOYSA-N;AKOS002435867;2-Methoxy-1-benzenecarbonyl isothiocyanate

Chemical Property of 2-Methoxybenzoyl isothiocyanate

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 193.01974964
• Heavy Atom Count: 13
• Complexity: 236

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC=C1C(=O)N=C=S

Technology Process of 2-Methoxybenzoyl isothiocyanate

There total 7 articles about 2-Methoxybenzoyl isothiocyanate 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:

ammonium thiocyanate (1147550-11-5) + 2-Methoxybenzoyl chloride (21615-34-9) → (2-Methoxy-benzoyl)-isothiocyanat (122194-69-8)

Guidance literature:

In acetone;

DOI:10.1016/j.bmcl.2012.05.035

Reference yield:

potassium thioacyanate (333-20-0) + 2-Methoxybenzoyl chloride (21615-34-9) → (2-Methoxy-benzoyl)-isothiocyanat (122194-69-8)

Guidance literature:

In acetonitrile; at 60 - 70 ℃; for 1 - 2h;

DOI:10.1016/j.saa.2012.04.102

Reference yield:

2-Methoxybenzoic acid (579-75-9) → (2-Methoxy-benzoyl)-isothiocyanat (122194-69-8)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride / 4 - 6 h / Reflux

2: acetonitrile / 1 - 2 h / 60 - 70 °C

With thionyl chloride; In acetonitrile;

DOI:10.1016/j.saa.2012.04.102

upstream raw materials:

ammonium thiocyanate

2-Methoxybenzoyl chloride

2-methoxybenzoic acid methyl ester

2-Methoxybenzoic acid

Downstream raw materials:

C₂₃H₂₀ClN₃O₄S

2-methoxy-N-(2-(quinazolin-4-yl)hydrazinecarbonothioyl)benzamide

N-(2-(6,7-dimethoxyquinazolin-4-yl)hydrazinecarbonothioyl)-2-methoxybenzamide

2-methoxy-N-(4-nitrophenylcarbamothioyl)benzamide