4,5,7-Trichloro-2,1,3-Benzothiadiazole
[CAS# 1982-55-4]

Identification

• Name: 4,5,7-Trichloro-2,1,3-Benzothiadiazole
• Synonyms: 4,5,7-Trichloropiazthiole; 052 H; 2,1,3-Benzothiadiazole, 4,5,7-Trichloro-
• Molecular Formula: C₆HCl₃N₂S
• Molecular Weight: 239.51
• CAS Registry Number: 1982-55-4
• SMILES: C2=C(C1=NSN=C1C(=C2Cl)Cl)Cl
• InChI: 1S/C6HCl3N2S/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H
• InChIKey: SZYWFOPNFNROQB-UHFFFAOYSA-N

Properties

• Density: 1.77g/cm³ (Cal.)
• Boiling point: 318.732°C at 760 mmHg (Cal.)
• Flash point: 146.564°C (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493