2,2',3,3',5,5',6,6'-Octachloro-1,1'-Biphenyl
[CAS# 2136-99-4]

Identification

• Classification: Analytical chemistry >> Food safety >> Dioxins, polychlorinated biphenyls, furans
• Name: 2,2',3,3',5,5',6,6'-Octachloro-1,1'-Biphenyl
• Synonyms: 1,1'-Biphenyl, 2,2',3,3',5,5',6,6'-Octachloro-; 2,2',3,3',5,5',6,6'-Octachlorobiphenyl; 2,2',3,3',5,5',6,6'-Octachloro-1,1'-Biphenyl
• Molecular Formula: C₁₂H₂Cl₈
• Molecular Weight: 429.77
• CAS Registry Number: 2136-99-4
• SMILES: C2=C(C(=C(C1=C(C(=CC(=C1Cl)Cl)Cl)Cl)C(=C2Cl)Cl)Cl)Cl
• InChI: 1S/C12H2Cl8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H
• InChIKey: JPOPEORRMSDUIP-UHFFFAOYSA-N

Properties

• Density: 1.717g/cm³ (Cal.)
• Boiling point: 420.124°C at 760 mmHg (Cal.)
• Flash point: 204.66°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