2,3,3',4,4',6-Hexachlorobiphenyl
[CAS# 74472-42-7]

Identification

• Classification: Analytical chemistry >> Food safety >> Dioxins, polychlorinated biphenyls, furans
• Name: 2,3,3',4,4',6-Hexachlorobiphenyl
• Synonyms: 1,1'-Biphenyl, 2,3,3',4,4',6-Hexachloro-; 1,1'-Biphenyl-2,3,3',4,4',6-Hexachloro-; Pcb 158
• Molecular Formula: C₁₂H₄Cl₆
• Molecular Weight: 360.88
• CAS Registry Number: 74472-42-7
• SMILES: C1=C(C(=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl)Cl
• InChI: 1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-8(15)4-9(16)11(17)12(10)18/h1-4H
• InChIKey: ZQUPQXINXTWCQR-UHFFFAOYSA-N

Properties

• Density: 1.594g/cm³ (Cal.)
• Boiling point: 399.075°C at 760 mmHg (Cal.)
• Flash point: 195.347°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