4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene

• ChemBase ID: 169055
• Molecular Formular: C20H12Cl12
• Molecular Mass: 677.74528
• Monoisotopic Mass: 671.72013254
• SMILES: C1(=C(C2(C3C(C1(C2(Cl)Cl)Cl)C1C2C4C(C5(C(=C(C4(Cl)C5(Cl)Cl)Cl)Cl)Cl)CC2C3C1)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C2(C(C1(Cl)C1C2CC2C1C1CC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C20H12Cl12/c21-11-12(22)18(28)10-6(15(11,25)19(18,29)30)2-3-4-1-5(7(3)10)9-8(4)16(26)13(23)14(24)17(9,27)20(16,31)32/h3-10H,1-2H2
• InChIKey: COOHPPAZRZIWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.1^4,^7.1^1^3,^1^6.0^2,^1^0.0^3,^8.0^1^2,^1^7]icosa-5,14-diene
• IUPAC Traditional name: 4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.1^4,^7.1^1^3,^1^6.0^2,^1^0.0^3,^8.0^1^2,^1^7]icosa-5,14-diene
• Synonyms: 1,2,3,4,6,7,8,9,13,13,14,14-Dodecachloro-4,4a,4b,5,5a,6,9,9a,10,10a,11,11a-dodecahydro- 1,4:5,10:6,9-trimethano-1H-benzo[b]fluorene; Fireshield C3

Database IDs

• CAS Number: 13560-90-2
• PubChem SID: 162263187
• PubChem CID: 46781604

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.404102
• LogD (pH = 7.4): 8.404102
• Log P: 8.404102
• Molar Refractivity: 138.8764 cm^3
• Polarizability: 54.74908 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F500005

Flame Retardant commonly applied to plastics