6-Chloro-1,2-benzothiazole-3-carboxylic acid

Base Information

• Chemical Name: 6-Chloro-1,2-benzothiazole-3-carboxylic acid
• CAS No.: 50789-16-7
• Molecular Formula: C8H4ClNO2S
• Molecular Weight: 213.64
• DSSTox Substance ID: DTXSID40699619
• Wikidata: Q82630604
• Mol file: 50789-16-7.mol

Synonyms:50789-16-7;6-Chloro-1,2-benzothiazole-3-carboxylic acid;6-CHLORO-1,2-BENZISOTHIAZOLE-3-CARBOXYLIC ACID;6-chlorobenzo[d]isothiazole-3-carboxylic acid;SCHEMBL492471;DTXSID40699619;ILBZSPHBQMRNNY-UHFFFAOYSA-N

Chemical Property of 6-Chloro-1,2-benzothiazole-3-carboxylic acid

Chemical Property:

• Boiling Point: 315.9±24.0 °C(Predicted)
• PKA: 4.54±0.50(Predicted)
• PSA: 78.43000
• Density: 1.634±0.06 g/cm3(Predicted)
• LogP: 2.64790
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 212.9651272
• Heavy Atom Count: 13
• Complexity: 226

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Cl)SN=C2C(=O)O

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