1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene

• ChemBase ID: 126880
• Molecular Formular: C18H12Cl12
• Molecular Mass: 653.72388
• Monoisotopic Mass: 647.72013254
• SMILES: ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(=C(Cl)C4(Cl)C1(Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C2(C(C1(Cl)C1C2CCC2C(CC1)C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2
• InChIKey: UGQQAJOWXNCOPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.1^6,^9.0^2,^1^3.0^5,^1^0]octadeca-7,15-diene
• IUPAC Traditional name: dechlorane plus
• Synonyms: Dechloran A; Dechlorane plus; 1,2,3,4,7,8,9,10,13,13,14,14-Dodecachloro-1,4,4a,5,6,6a,7,10,10a,11,12,12a-dodecahydro-1,4:7,10-dimethanodibenzo[a,e]cyclooctene; Bis(hexachlorocyclopentadieno)cyclooctane; Dechlorane Plus; Dechlorane Plus 1000; Dechlorane Plus 25; Dechlorane Plus 2520; Dechlorane Plus 35; Dechlorane Plus 515; Dodecachlorodimethanodibenzocyclooctane; Dechlorane A

Database IDs

• CAS Number: 13560-89-9
• EC Number: 236-948-9
• PubChem SID: 162221206
• PubChem CID: 26111
• Chemspider ID: 24323
• Wikipedia Title: Dechlorane_plus

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.072615
• LogD (pH = 7.4): 9.072615
• Log P: 9.072615
• Molar Refractivity: 133.4884 cm^3
• Polarizability: 52.526016 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 0.044–249 μg/L in water
• Apperance: white, crystalline solid
• Melting Point: 350 °C (decomp)
• Density: 1.8 g/cm^3

DETAILS

Toronto Research Chemicals - D226215

A chlorinated polycyclic compound as flame retardant and organochlorine pollutant.

REFERENCES

• Verreault, J., et al.: Environ. Sci. Technol., 41, 4925 (2007)
• Bustnes, J., et al.: Environ. Toxicol. Chem., 27, 1383 (2007)