1,4,5,6,7,11,12,13,14,14,15,15-dodecachloropentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene

• ChemBase ID: 175747
• Molecular Formular: C15H6Cl12
• Molecular Mass: 611.64414
• Monoisotopic Mass: 605.67318235
• SMILES: C1(=C(C2(C3C(C1(Cl)C2(Cl)Cl)CC1C3C2(C(=C(C1(Cl)C2(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C2(C(C1(Cl)C1C2C2C(C1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C15H6Cl12/c16-6-8(18)12(22)4-2(10(6,20)14(12,24)25)1-3-5(4)13(23)9(19)7(17)11(3,21)15(13,26)27/h2-5H,1H2
• InChIKey: FUVVGRBPINDFIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,5,6,7,11,12,13,14,14,15,15-dodecachloropentacyclo[9.2.1.1^4,^7.0^2,^1^0.0^3,^8]pentadeca-5,12-diene
• IUPAC Traditional name: 1,4,5,6,7,11,12,13,14,14,15,15-dodecachloropentacyclo[9.2.1.1^4,^7.0^2,^1^0.0^3,^8]pentadeca-5,12-diene
• Synonyms: 1,2,3,4,5,6,7,8,10,10,11,11-Dodecachloro-4,4a,4b,5,8,8a,9,9a-octahydro-1,4:5,8-dimethano-1H-fluorene; NSC 91800

Database IDs

• CAS Number: 13560-91-3
• PubChem SID: 164231657
• PubChem CID: 260487

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.738909
• LogD (pH = 7.4): 7.738909
• Log P: 7.738909
• Molar Refractivity: 119.6854 cm^3
• Polarizability: 47.142036 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - N900440

Flame Retardant commonly applied to plastics