1,4,5,6,7,7-hexachloro-2,2-bis(chloromethyl)-3-methylidenebicyclo[2.2.1]heptane

• ChemBase ID: 129951
• Molecular Formular: C10H8Cl8
• Molecular Mass: 411.79452
• Monoisotopic Mass: 407.8134217
• SMILES: C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl
• Canonical SMILES: ClCC1(CCl)C(=C)C2(C(C1(Cl)C(C2Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2
• InChIKey: OEJNXTAZZBRGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,5,6,7,7-hexachloro-2,2-bis(chloromethyl)-3-methylidenebicyclo[2.2.1]heptane
• IUPAC Traditional name: toxaphene
• Synonyms: Toxaphene

Database IDs

• CAS Number: 8001-35-2
• PubChem SID: 162224237
• PubChem CID: 5284469
• KEGG ID: C15470
• Wikipedia Title: Toxaphene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7037554
• LogD (pH = 7.4): 5.7037554
• Log P: 5.7037554
• Molar Refractivity: 80.5724 cm^3
• Polarizability: 32.61028 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 65–90 °C
• Boiling Point: decomposition at 155 °C
• Density: 1,65 g·cm^-3