3,6-dimethyl 1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-3,6-dicarboxylate

• ChemBase ID: 263452
• Molecular Formular: C15H8Cl6O4
• Molecular Mass: 464.93962
• Monoisotopic Mass: 461.85537482
• SMILES: C12(C(C(C(=C1Cl)Cl)(c1c2c(C(=O)OC)ccc1C(=O)OC)Cl)(Cl)Cl)Cl
• Canonical SMILES: COC(=O)c1ccc(c2c1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)C(=O)OC
• InChI: InChI=1S/C15H8Cl6O4/c1-24-11(22)5-3-4-6(12(23)25-2)8-7(5)13(18)9(16)10(17)14(8,19)15(13,20)21/h3-4H,1-2H3
• InChIKey: STJNNWOWRJEFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl 1,8,9,10,11,11-hexachlorotricyclo[6.2.1.0^2,^7]undeca-2(7),3,5,9-tetraene-3,6-dicarboxylate
• IUPAC Traditional name: 3,6-dimethyl 1,8,9,10,11,11-hexachlorotricyclo[6.2.1.0^2,^7]undeca-2(7),3,5,9-tetraene-3,6-dicarboxylate
• Synonyms: 3,6-dimethyl 1,8,9,10,11,11-hexachlorotricyclo[6.2.1.0^{2,7}]undeca-2,4,6,9-tetraene-3,6-dicarboxylate

Database IDs

• MDL Number: MFCD19442661
• PubChem SID: 164319362
• PubChem CID: 47002159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3469443
• LogD (pH = 7.4): 5.3469443
• Log P: 5.3469443
• Molar Refractivity: 99.28 cm^3
• Polarizability: 38.17021 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.701

Product Information

• Purity: 95%