1,9,10,11,12,12-hexachloro-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione

• ChemBase ID: 263453
• Molecular Formular: C11H4Cl6O3
• Molecular Mass: 396.86566
• Monoisotopic Mass: 393.82916007
• SMILES: C12(C(C(C(=C1Cl)Cl)(C1C2C(=O)C2C(O2)C1=O)Cl)(Cl)Cl)Cl
• Canonical SMILES: O=C1C2OC2C(=O)C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C11H4Cl6O3/c12-7-8(13)10(15)2-1(9(7,14)11(10,16)17)3(18)5-6(20-5)4(2)19/h1-2,5-6H
• InChIKey: WXYXLXQSWBFNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9,10,11,12,12-hexachloro-5-oxatetracyclo[7.2.1.0^2,^8.0^4,^6]dodec-10-ene-3,7-dione
• IUPAC Traditional name: 1,9,10,11,12,12-hexachloro-5-oxatetracyclo[7.2.1.0^2,^8.0^4,^6]dodec-10-ene-3,7-dione
• Synonyms: 1,9,10,11,12,12-hexachloro-5-oxatetracyclo[7.2.1.0^{2,8}.0^{4,6}]dodec-10-ene-3,7-dione

Database IDs

• MDL Number: MFCD19442662
• PubChem SID: 164319363
• PubChem CID: 3839075

CALCULATED PROPERTIES

• Acid pKa: 8.467542
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4657738
• LogD (pH = 7.4): 3.4308648
• Log P: 3.4662378
• Molar Refractivity: 76.2931 cm^3
• Polarizability: 30.350489 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.813

Product Information

• Purity: 95%