1,2,3-benzothiadiazole-7-carboxylic acid

• ChemBase ID: 157708
• Molecular Formular: C7H4N2O2S
• Molecular Mass: 180.18386
• Monoisotopic Mass: 179.99934838
• SMILES: c1cc(c2c(c1)nns2)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1snn2
• InChI: InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)
• InChIKey: COAIOOWBEPAOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-benzothiadiazole-7-carboxylic acid
• IUPAC Traditional name: 1,2,3-benzothiadiazole-7-carboxylic acid
• Synonyms: 1,2,3-Benzothiadiazole-7-carboxylic acid; Acibenzolar acid

Database IDs

• CAS Number: 35272-27-6
• MDL Number: MFCD18459280
• Beilstein Number: 975928
• PubChem SID: 162251845
• PubChem CID: 10921109

CALCULATED PROPERTIES

• Acid pKa: 2.6209993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0909861
• LogD (pH = 7.4): -1.8046943
• Log P: 1.7009995
• Molar Refractivity: 43.4745 cm^3
• Polarizability: 17.16718 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H4N2O2S

DETAILS

Sigma Aldrich - 35371

Legal Information
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