2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl
[CAS# 40186-72-9]

Identification

• Classification: Analytical chemistry >> Food safety >> Dioxins, polychlorinated biphenyls, furans
• Name: 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl
• Synonyms: Biphenyl, 2,2',3,3',4,4',5,5',6-Nonachloro-; 2,2',3,3',4,4',5,5',6-Nonachloro-1,1'-Biphenyl; 1,1'-Biphenyl, 2,2',3,3',4,4',5,5',6-Nonachloro-
• Molecular Formula: C₁₂HCl₉
• Molecular Weight: 464.22
• CAS Registry Number: 40186-72-9
• SMILES: C2=C(C1=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl
• InChI: 1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H
• InChIKey: JFIMDKGRGPNPRQ-UHFFFAOYSA-N

Properties

• Density: 1.77g/cm³ (Cal.)
• Boiling point: 458.65°C at 760 mmHg (Cal.)
• Flash point: 230.165°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