4,5-Dichloroisothiazole-3-carboxylic acid

Base Information

• Chemical Name: 4,5-Dichloroisothiazole-3-carboxylic acid
• CAS No.: 131947-13-2
• Molecular Formula: C4H Cl2 N O2 S
• Molecular Weight: 198.03
• Hs Code.: 2934999090
• European Community (EC) Number: 673-631-8
• DSSTox Substance ID: DTXSID00361340
• Nikkaji Number: J1.790.963K
• Wikidata: Q82143635
• ChEMBL ID: CHEMBL1893959
• Mol file: 131947-13-2.mol

Synonyms:4,5-Dichloroisothiazole-3-carboxylic acid;131947-13-2;4,5-dichloro-1,2-thiazole-3-carboxylic acid;4,5-Dichloro-isothiazole-3-carboxylic acid;SMR000034060;MLS000069294;SCHEMBL2064238;CHEMBL1893959;DTXSID00361340;HMS2325K11;MFCD00186468;STL333727;AKOS000301811;FS-4886;dichloro-1,2-thiazole-3-carboxylic acid;NCGC00018771-01;NCGC00018771-02;3-Isothiazolecarboxylicacid,4,5-dichloro-;BB 0261733;CS-0316535;EU-0013117;FT-0617172;A806339;SR-01000000726;SR-01000000726-2;W-205384

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

Chemical Property:

• Vapor Pressure: 0.147mmHg at 25°C
• Melting Point: 169 °C
• Boiling Point: 205.9°Cat760mmHg
• PKA: 1.79±0.25(Predicted)
• Flash Point: 78.4°C
• PSA: 78.43000
• Density: 1.824g/cm³
• LogP: 2.14810
• Storage Temp.: 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:

97% ^*data from raw suppliers

3,4-Dichloroisothiazole-5-carboxylicacid 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(=C(SN=C1C(=O)O)Cl)Cl

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

There total 1 articles about 4,5-Dichloroisothiazole-3-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: 92.0%

4,5-dichloro-3-trichloromethyl-1,2-thiazole (118888-36-1) → 4,5-dichloro-3-isothiazolecarboxylic acid (131947-13-2)

Guidance literature:

With nitric acid; for 8h;

Reference yield: 85.0%

4,5-dichloro-3-isothiazolecarboxylic acid (131947-13-2) + diazomethyl-trimethyl-silane (18107-18-1) → methyl 4,5-dichloro-isothiazole-3-carboxylate (166668-76-4)

Guidance literature:

With methanol; In tetrahydrofuran; at 0 - 20 ℃; for 0.166667h;

Reference yield: 83.0%

C19H24O3 + 4,5-dichloro-3-isothiazolecarboxylic acid (131947-13-2) → [2-(hexyloxy)biphenyl-4,4′-diyl]dimethanediylbis(4,5-dichloro-1,2-thiazol-3-carboxylate)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In tetrahydrofuran; at 20 ℃; for 20h;

DOI:10.1134/S1070428014070173

upstream raw materials:

4,5-dichloro-3-trichloromethyl-1,2-thiazole

Downstream raw materials:

C₁₈H₁₀Cl₂N₂O₂S

C₁₈H₁₁Cl₂N₃OS₂

methyl 4,5-dichloro-isothiazole-3-carboxylate