1,2,3-benzothiadiazole-5-carbaldehyde

• ChemBase ID: 78582
• Molecular Formular: C7H4N2OS
• Molecular Mass: 164.18446
• Monoisotopic Mass: 164.00443376
• SMILES: n1nsc2c1cc(cc2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)nns2
• InChI: InChI=1S/C7H4N2OS/c10-4-5-1-2-7-6(3-5)8-9-11-7/h1-4H
• InChIKey: BWKIBIZZLRPKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-benzothiadiazole-5-carbaldehyde
• IUPAC Traditional name: 1,2,3-benzothiadiazole-5-carbaldehyde
• Synonyms: 1,2,3-Benzothiadiazole-5-carboxaldehyde 97+%

Database IDs

• CAS Number: 394223-15-5
• MDL Number: MFCD08690236
• PubChem SID: 162043345
• PubChem CID: 18504697

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7559189
• LogD (pH = 7.4): 1.755919
• Log P: 1.755919
• Molar Refractivity: 42.8023 cm^3
• Polarizability: 16.68642 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

• Storage Warning: Harmful