1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene

• ChemBase ID: 165508
• Molecular Formular: C14H4Cl12O
• Molecular Mass: 613.61696
• Monoisotopic Mass: 607.65244691
• SMILES: C12C(OC3C1C1(C(=C(C3(C1(Cl)Cl)Cl)Cl)Cl)Cl)C1(C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C2(C(C1(Cl)C1C2C2C(O1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C14H4Cl12O/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H
• InChIKey: CDBKZZACXQLFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-oxapentacyclo[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-dodecachloro-9-oxapentacyclo[9.2.1.1^4,^7.0^2,^1^0.0^3,^8]pentadeca-5,12-diene
• Synonyms: 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran; Dechlorane 602

Database IDs

• CAS Number: 31107-44-5
• PubChem SID: 162259641
• PubChem CID: 35733

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.0122676
• LogD (pH = 7.4): 7.0122676
• Log P: 7.0122676
• Molar Refractivity: 116.1607 cm^3
• Polarizability: 46.147095 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform (Sparingly)
• Apperance: White Solid
• Melting Point: 296-298°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator

DETAILS

Toronto Research Chemicals - D226200

A chlorinated polycyclic compound as antioxidant having prolonged thermal stability. Dechloranes and Mirex were accumulated in juvenile Atlantic salmon from the water and food.

REFERENCES

• Thielen, D.R.,et al.: J. Chromatog. Sci., 25, 12 (1987)