1,8,9,10,11,11-hexachloro-4-{1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-en-2-yl}tricyclo[6.2.1.02,7]undec-9-ene

• ChemBase ID: 172552
• Molecular Formular: C18H12Cl12
• Molecular Mass: 653.72388
• Monoisotopic Mass: 647.72013254
• SMILES: C1(=C(C2(C3C(C1(C2(Cl)Cl)Cl)CC(C1CC2(C(=C(C1(Cl)C2(Cl)Cl)Cl)Cl)Cl)CC3)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C2(C(C1(Cl)C(C2)C1CCC2C(C1)C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C18H12Cl12/c19-9-10(20)16(26)8(4-13(9,23)17(16,27)28)5-1-2-6-7(3-5)15(25)12(22)11(21)14(6,24)18(15,29)30/h5-8H,1-4H2
• InChIKey: RFCMCABFBMLNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8,9,10,11,11-hexachloro-4-{1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-en-2-yl}tricyclo[6.2.1.0^2,^7]undec-9-ene
• IUPAC Traditional name: 1,8,9,10,11,11-hexachloro-4-{1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-en-2-yl}tricyclo[6.2.1.0^2,^7]undec-9-ene
• Synonyms: 1,2,3,4,9,9-Hexachloro-6-(1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-en-2-yl)-1,4,4a,5,6,7,8,8a-octahydro-1,4-methanonaphthalene; Marbon CNB 23010

Database IDs

• CAS Number: 26595-57-3
• PubChem SID: 164228462
• PubChem CID: 46782104

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.994661
• LogD (pH = 7.4): 8.994661
• Log P: 8.994661
• Molar Refractivity: 133.5654 cm^3
• Polarizability: 52.525906 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Hexanes
• Apperance: Off-White to Light Tan Soldi
• Melting Point: 223-225°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M197200

Halogenated norbornene-methanonaphthalene derivative and as fireproofing agents for plastics.

REFERENCES

• Ziegler, et al.: Chem. Abstracts, 49, 13076 (1955)