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2,3',4,4',5-Pentachlorobiphenyl
[CAS# 31508-00-6]

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Identification
Classification Analytical chemistry >> Food safety >> Dioxins, polychlorinated biphenyls, furans
Name 2,3',4,4',5-Pentachlorobiphenyl
Synonyms Ncgc00163737-01; 1,1'-Biphenyl, 2,3',4,4',5-Pentachloro-; 2,3',4,4',5-Pentachlorobiphenyl
Molecular Structure CAS#: 31508-00-6, 2,3',4,4',5-Pentachlorobiphenyl
Molecular Formula C12H5Cl5
Molecular Weight 326.44
CAS Registry Number 31508-00-6
SMILES C1=C(C(=CC=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl
InChI 1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H
InChIKey IUTPYMGCWINGEY-UHFFFAOYSA-N
Properties
Density 1.522g/cm3 (Cal.)
Boiling point 388.227°C at 760 mmHg (Cal.)
Flash point 190.591°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
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