2-Chloro-6-mercaptobenzoic acid

Base Information

• Chemical Name: 2-Chloro-6-mercaptobenzoic acid
• CAS No.: 20324-51-0
• Molecular Formula: C7H5 Cl O2 S
• Molecular Weight: 188.635
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID40560274
• Wikidata: Q72452941
• Mol file: 20324-51-0.mol

Synonyms:2-CHLORO-6-MERCAPTOBENZOIC ACID;20324-51-0;2-CHLORO-6-SULFANYLBENZOIC ACID;2-Chloro-6-mercapto-Benzoicacid;Benzoic acid, 2-chloro-6-mercapto-;SCHEMBL7729674;6-chloro-2-mercaptobenzoic acid;DTXSID40560274;AQKPOJRMYFQSLX-UHFFFAOYSA-N;AKOS011997260;AC-30314;A18417

Chemical Property of 2-Chloro-6-mercaptobenzoic acid

Chemical Property:

• Boiling Point: 323.2±27.0 °C(Predicted)
• PKA: 2.35±0.36(Predicted)
• PSA: 76.10000
• Density: 1.490
• LogP: 2.32690
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 187.9698783
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)Cl)C(=O)O)S

Technology Process of 2-Chloro-6-mercaptobenzoic acid

There total 2 articles about 2-Chloro-6-mercaptobenzoic acid 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:

6-chloro-2-[ethoxy(thiocarbonyl)-thio]benzoic acid (144988-64-7) → 2-chloro-6-mercapto-benzoic acid (20324-51-0)

Guidance literature:

With sodium hydroxide; In methanol;

Reference yield:

→ 2-chloro-6-mercapto-benzoic acid (20324-51-0)

Guidance literature:

6-Chloro-anthranilic acid, 1) Diazotierung, 2) K-Xanthogenat, W., Δ;

Reference yield: 82.6%

2-chloro-6-mercapto-benzoic acid (20324-51-0) + 2-chloro-4,6-dimethoxypyrimidine (13223-25-1) → 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)thio]benzoic acid (123342-93-8)

Guidance literature:

With Langlois reagent; caesium carbonate; In N,N-dimethyl acetamide; toluene; acetonitrile; at 110 ℃; for 10h; Reagent/catalyst; Solvent; Temperature;

upstream raw materials:

6-chloro-2-[ethoxy(thiocarbonyl)-thio]benzoic acid

Downstream raw materials:

2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)thio]benzoic acid

Refernces