2,1,3-benzothiadiazole-4-carboxylic acid

• ChemBase ID: 90246
• Molecular Formular: C7H4N2O2S
• Molecular Mass: 180.18386
• Monoisotopic Mass: 179.99934838
• SMILES: n1c2cccc(c2ns1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)9-12-8-5/h1-3H,(H,10,11)
• InChIKey: ZGDGZMOKXTUMEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazole-4-carboxylic acid
• IUPAC Traditional name: 2,1,3-benzothiadiazole-4-carboxylic acid
• Synonyms: Benzo[c][1,2,5]thiadiazole-4-carboxylic acid; 2,1,3-Benzothiadiazole-4-carboxylic acid

Database IDs

• CAS Number: 3529-57-5
• MDL Number: MFCD05664666
• PubChem SID: 162077083
• PubChem CID: 2795202

CALCULATED PROPERTIES

• Acid pKa: 2.3102565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2521592
• LogD (pH = 7.4): -1.7432275
• Log P: 1.7744578
• Molar Refractivity: 43.7966 cm^3
• Polarizability: 17.17391 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-200°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%