2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl
[CAS# 52663-77-1]

Identification

• Classification: Analytical chemistry >> Food safety >> Dioxins, polychlorinated biphenyls, furans
• Name: 2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl
• Synonyms: 2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl; 1,1'-Biphenyl, 2,2',3,3',4,5,5',6,6'-Nonachloro-; 2,2',3,3',4,5,5',6,6'-Nonachloro-1,1'-Biphenyl
• Molecular Formula: C₁₂HCl₉
• Molecular Weight: 464.22
• CAS Registry Number: 52663-77-1
• SMILES: C2=C(C(=C(C1=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl)C(=C2Cl)Cl)Cl)Cl
• InChI: 1S/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H
• InChIKey: XIFFTDRFWYFAPO-UHFFFAOYSA-N

Properties

• Density: 1.77g/cm³ (Cal.)
• Boiling point: 443.417°C at 760 mmHg (Cal.)
• Flash point: 218.891°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