2,1,3-benzothiadiazole-5-carboxylic acid

• ChemBase ID: 14019
• Molecular Formular: C7H4N2O2S
• Molecular Mass: 180.18386
• Monoisotopic Mass: 179.99934838
• SMILES: c12c(ccc(c1)C(=O)O)nsn2
• Canonical SMILES: OC(=O)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
• InChIKey: YHMXJZVGBCACMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16405-98-4
• MDL Number: MFCD01647555
• PubChem SID: 160977326
• PubChem CID: 602011

CALCULATED PROPERTIES

• Acid pKa: 3.60525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11583833
• LogD (pH = 7.4): -1.5667436
• Log P: 1.7744578
• Molar Refractivity: 43.7966 cm^3
• Polarizability: 17.165947 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-230°C; 230-232°C
• Partition Coefficient: 1.471
• Hydrophobicity(logP): 2.22

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%