Isothiazole-4-carboxylic acid

Base Information

• Chemical Name: Isothiazole-4-carboxylic acid
• CAS No.: 822-82-2
• Molecular Formula: C4H3NO2S
• Molecular Weight: 129.139
• Hs Code.: 2934999090
• European Community (EC) Number: 831-875-4
• ChEMBL ID: CHEMBL393226
• DSSTox Substance ID: DTXSID00497956
• Wikidata: Q82347734
• Mol file: 822-82-2.mol

Synonyms:isothiazole-4-carboxylic acid;822-82-2;4-CARBOXYISOTHIAZOLE;4-isothiazolecarboxylic acid;1,2-thiazole-4-carboxylic acid;CHEMBL393226;MFCD08704791;4-isothiazolecarboxylic;isothiazole-4-carboxylicacid;SCHEMBL199638;DTXSID00497956;PCXTYKGTWQCNJI-UHFFFAOYSA-N;AMY23522;CS-D0308;BDBM50216532;AKOS000649563;AB48586;DS-17448;SY022883;EN300-92035;A840292;Z1198181914

Chemical Property of Isothiazole-4-carboxylic acid

Chemical Property:

• Melting Point: 162 °C
• Boiling Point: 175.82 °C at 760 mmHg
• PKA: 3.47±0.22(Predicted)
• Flash Point: 60.134 °C
• PSA: 78.43000
• Density: 1.525 g/cm³
• LogP: 0.84130
• Storage Temp.: 2-8°C
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 128.98844951
• Heavy Atom Count: 8
• Complexity: 106

Purity/Quality:

98%min ^*data from raw suppliers

Isothiazole-4-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=NS1)C(=O)O