2,1,3-benzothiadiazole-4-carbaldehyde

• ChemBase ID: 80552
• Molecular Formular: C7H4N2OS
• Molecular Mass: 164.18446
• Monoisotopic Mass: 164.00443376
• SMILES: s1nc2c(n1)cccc2C=O
• Canonical SMILES: O=Cc1cccc2c1nsn2
• InChI: InChI=1S/C7H4N2OS/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-4H
• InChIKey: ANVJARPTPIVPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazole-4-carbaldehyde
• IUPAC Traditional name: 2,1,3-benzothiadiazole-4-carbaldehyde
• Synonyms: 2,1,3-Benzothiadiazole-4-carboxaldehyde; 2,1,3-benzothiadiazole-4-carbaldehyde

Database IDs

• CAS Number: 5170-68-3
• MDL Number: MFCD02681902
• PubChem SID: 162067672
• PubChem CID: 2776283

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8293772
• LogD (pH = 7.4): 1.8293772
• Log P: 1.8293772
• Molar Refractivity: 43.1244 cm^3
• Polarizability: 16.699663 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-102°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%