5,6-dichloro-2,1,3-benzothiadiazole

• ChemBase ID: 78044
• Molecular Formular: C6H2Cl2N2S
• Molecular Mass: 205.06448
• Monoisotopic Mass: 203.93157443
• SMILES: n1c2c(ns1)cc(c(c2)Cl)Cl
• Canonical SMILES: Clc1cc2nsnc2cc1Cl
• InChI: InChI=1S/C6H2Cl2N2S/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H
• InChIKey: FANYVGCAISPJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5,6-dichloro-2,1,3-benzothiadiazole
• Synonyms: 5,6-Dichloro-2,1,3-benzothiadiazole

Database IDs

• CAS Number: 17821-93-1
• PubChem SID: 162042878
• PubChem CID: 305495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.324964
• LogD (pH = 7.4): 3.3249643
• Log P: 3.3249643
• Molar Refractivity: 46.15 cm^3
• Polarizability: 18.631508 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant