1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene

• ChemBase ID: 165510
• Molecular Formular: C13H4Br4Cl6
• Molecular Mass: 692.50486
• Monoisotopic Mass: 685.51776421
• SMILES: C1(=C(C2(C(CC1(C2(Cl)Cl)Cl)c1c(c(cc(c1Br)Br)Br)Br)Cl)Cl)Cl
• Canonical SMILES: Brc1c(Br)cc(c(c1C1CC2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl)Br)Br
• InChI: InChI=1S/C13H4Br4Cl6/c14-4-1-5(15)8(17)6(7(4)16)3-2-11(20)9(18)10(19)12(3,21)13(11,22)23/h1,3H,2H2
• InChIKey: MJKPXVLBKDXXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: 1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene
• Synonyms: 1,2,3,4,7,7-Hexachloro-5-(tetrabromophenyl)bicyclo[2.2.1]hept-2-ene; 5-(Tetrabromophenyl)-1,2,3,4,7,7-hexachloro-2-norbornene; Hexachlorocyclopentadiene-tetrabromostyrene Adduct; Dechlorane 604 Component A

Database IDs

• CAS Number: 34571-16-9
• PubChem SID: 162259643
• PubChem CID: 46780572

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.843875
• LogD (pH = 7.4): 8.843875
• Log P: 8.843875
• Molar Refractivity: 114.661 cm^3
• Polarizability: 45.12976 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 180-182°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D226210

A halocyclopentadiene adduct of styrene; a flame inhibitor for polymeric materials.

REFERENCES

• Chang, Eng, Pi., et al.: J. Appl. Polymer Sci., 21, 937 (1977)