4,6-difluoro-2,1,3-benzothiadiazole

• ChemBase ID: 290392
• Molecular Formular: C6H2F2N2S
• Molecular Mass: 172.1552864
• Monoisotopic Mass: 171.99067551
• SMILES: Fc1cc2nsnc2c(F)c1
• Canonical SMILES: Fc1cc(F)c2c(c1)nsn2
• InChI: InChI=1S/C6H2F2N2S/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H
• InChIKey: GEGUVPYPLOQEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4,6-difluoro-2,1,3-benzothiadiazole
• Synonyms: 4,6-Difluorobenzo[c][1,2,5]thiadiazole

Database IDs

• CAS Number: 1221793-59-4
• PubChem SID: 180675923
• PubChem CID: 53216865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4022787
• LogD (pH = 7.4): 2.4022787
• Log P: 2.4022787
• Molar Refractivity: 36.9732 cm^3
• Polarizability: 14.280126 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%