2,2',3,3',4,4',5,5'-Octachlorobiphenyl
[CAS# 35694-08-7]

Identification

• Classification: Analytical chemistry >> Food safety >> Dioxins, polychlorinated biphenyls, furans
• Name: 2,2',3,3',4,4',5,5'-Octachlorobiphenyl
• Synonyms: 1,1'-Biphenyl, 2,2',3,3',4,4',5,5'-Octachloro-; 2,2',3,3',4,4',5,5'-Octachlorobiphenyl; 2,2',3,3',4,4',5,5'-Octachloro-1,1'-Biphenyl
• Molecular Formula: C₁₂H₂Cl₈
• Molecular Weight: 429.77
• CAS Registry Number: 35694-08-7
• SMILES: C2=C(C1=CC(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl
• InChI: 1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H
• InChIKey: DTMRKGRREZAYAP-UHFFFAOYSA-N

Properties

• Density: 1.717g/cm³ (Cal.)
• Boiling point: 451.561°C at 760 mmHg (Cal.)
• Flash point: 227.926°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