2,2',4,6,6'-Pentachlorobiphenyl
[CAS# 56558-16-8]

Identification

• Classification: Analytical chemistry >> Food safety >> Dioxins, polychlorinated biphenyls, furans
• Name: 2,2',4,6,6'-Pentachlorobiphenyl
• Synonyms: 1,1'-Biphenyl, 2,2',4,6,6'-Pentachloro-; 2,2',4,6,6'-Pentachloro-1,1'-Biphenyl; 2,4,6,2',6'-Pentachlorobiphenyl
• Molecular Formula: C₁₂H₅Cl₅
• Molecular Weight: 326.44
• CAS Registry Number: 56558-16-8
• SMILES: C1=C(Cl)C=C(C(=C1Cl)C2=C(C=CC=C2Cl)Cl)Cl
• InChI: 1S/C12H5Cl5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H
• InChIKey: MTCPZNVSDFCBBE-UHFFFAOYSA-N

Properties

• Density: 1.522g/cm³ (Cal.)
• Boiling point: 341.648°C at 760 mmHg (Cal.)
• Flash point: 156.118°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