3,4-Dichloroisothiazole-5-carboxylic acid

Base Information

• Chemical Name: 3,4-Dichloroisothiazole-5-carboxylic acid
• CAS No.: 18480-53-0
• Molecular Formula: C4HCl2NO2S
• Molecular Weight: 198.029
• Hs Code.: 2934999090
• European Community (EC) Number: 619-518-9
• UNII: 1C7254T4E6
• DSSTox Substance ID: DTXSID7041467
• Wikidata: Q27252224
• ChEMBL ID: CHEMBL3183876
• Mol file: 18480-53-0.mol

Synonyms:3,4-dichloro-5-isothiazolecarboxylate;potassium 3,4-dichloro-5-isothiazolecarboxylate

Chemical Property of 3,4-Dichloroisothiazole-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 0.147mmHg at 25°C
• Melting Point: 175-177 °C
• Refractive Index: 1.646
• Boiling Point: 205.9 °C at 760 mmHg
• PKA: 0.74±0.28(Predicted)
• Flash Point: 78.4 °C
• PSA: 78.43000
• Density: 1.824 g/cm³
• LogP: 2.14810
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 196.9105048
• Heavy Atom Count: 10
• Complexity: 156

Purity/Quality:

99.9% ^*data from raw suppliers

3,4-Dichloroisothiazole-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(=C(SN=C1Cl)C(=O)O)Cl

Technology Process of 3,4-Dichloroisothiazole-5-carboxylic acid

There total 2 articles about 3,4-Dichloroisothiazole-5-carboxylic 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: 95.0%

3,4-dichloro-5-cyanoisothiazole (18480-52-9) → 3,4-dichloro-isothiazole-5-carboxylic acid (18480-53-0)

Guidance literature:

With water; sodium hydroxide; for 6h; Reflux;

DOI:10.1134/S107042802010022X

Reference yield:

→ 3,4-dichloro-isothiazole-5-carboxylic acid (18480-53-0)

Guidance literature:

Reference yield: 97.0%

cyclohexylmethylamine (3218-02-8) + 3,4-dichloro-isothiazole-5-carboxylic acid (18480-53-0) → 3,4-dichloro-N-(cyclohexylmethyl)isothiazole-5-carboxamide

Guidance literature:

3,4-dichloro-isothiazole-5-carboxylic acid; With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20 ℃; for 1h;

cyclohexylmethylamine; With triethylamine; In dichloromethane; at 20 ℃; for 1h;

upstream raw materials:

3,4-dichloro-5-cyanoisothiazole