1,6,7,8,9,15,16,17,18,18,19,19-dodecachlorohexacyclo[13.2.1.16,9.02,14.03,12.05,10]nonadeca-7,16-diene

• ChemBase ID: 169054
• Molecular Formular: C19H12Cl12
• Molecular Mass: 665.73458
• Monoisotopic Mass: 659.72013254
• SMILES: C1(=C(C2(C3C(C1(C2(Cl)Cl)Cl)CC1C2C(C4(C(=C(C2(Cl)C4(Cl)Cl)Cl)Cl)Cl)CC1C3)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C2(C(C1(Cl)C1C2CC2C(C1)C1C(C2)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C19H12Cl12/c20-10-11(21)15(25)7-3-5-4(1-6(7)14(10,24)18(15,28)29)2-8-9(5)17(27)13(23)12(22)16(8,26)19(17,30)31/h4-9H,1-3H2
• InChIKey: WKLGBMCDCWFDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6,7,8,9,15,16,17,18,18,19,19-dodecachlorohexacyclo[13.2.1.1^6,^9.0^2,^1^4.0^3,^1^2.0^5,^1^0]nonadeca-7,16-diene
• IUPAC Traditional name: 1,6,7,8,9,15,16,17,18,18,19,19-dodecachlorohexacyclo[13.2.1.1^6,^9.0^2,^1^4.0^3,^1^2.0^5,^1^0]nonadeca-7,16-diene
• Synonyms: 1,2,3,4,6,7,8,9,12,12,13,13-Dodecachloro-4,4a,4b,5,5a,6,9,9a,10,10a,11,11a-dodecahydro-1,4:6,9-dimethano-1H-benzo[b]fluorene; Fireshield C2

Database IDs

• CAS Number: 58910-85-3
• PubChem SID: 162263186
• PubChem CID: 46781603

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.7383585
• LogD (pH = 7.4): 8.7383585
• Log P: 8.7383585
• Molar Refractivity: 136.1824 cm^3
• Polarizability: 53.63746 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F500000

Flame Retardant commonly applied to plastics