2,2',3,3',5,6-Hexachlorobiphenyl
[CAS# 52704-70-8]

Identification

• Classification: Analytical chemistry >> Food safety >> Dioxins, polychlorinated biphenyls, furans
• Name: 2,2',3,3',5,6-Hexachlorobiphenyl
• Synonyms: Dimethyl[(Trimethylsilyl)Methyl]Silyl 2-Methylcyclohexyl Ether; 1,1'-Biphenyl, 2,2',3,3',5,6-Hexachloro-; 2,2',3,3',5,6-Hexachloro-1,1'-Biphenyl
• Molecular Formula: C₁₂H₄Cl₆
• Molecular Weight: 360.88
• CAS Registry Number: 52704-70-8
• SMILES: C1=C(C(=C(C(=C1Cl)Cl)C2=CC=CC(=C2Cl)Cl)Cl)Cl
• InChI: 1S/C12H4Cl6/c13-6-3-1-2-5(10(6)16)9-11(17)7(14)4-8(15)12(9)18/h1-4H
• InChIKey: RVWLHPJFOKUPNM-UHFFFAOYSA-N

Properties

• Density: 1.594g/cm³ (Cal.)
• Boiling point: 387.371°C at 760 mmHg (Cal.)
• Flash point: 186.685°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