(1R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene

• ChemBase ID: 126500
• Molecular Formular: C10H6Cl8
• Molecular Mass: 409.77864
• Monoisotopic Mass: 405.79777163
• SMILES: ClC1CC2C(C1Cl)[C@@]1(Cl)C(=C(Cl)[C@@]2(Cl)C1(Cl)Cl)Cl
• Canonical SMILES: ClC1CC2C(C1Cl)[C@@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3?,4?,5?,8-,9-/m1/s1
• InChIKey: BIWJNBZANLAXMG-USVZFXKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0^2,^6]dec-8-ene
• IUPAC Traditional name: chlordane
• Synonyms: Chlordan; Ortho; Chlordane

Database IDs

• CAS Number: 12789-03-6
• PubChem SID: 162220833
• PubChem CID: 5993; 53393658
• KEGG ID: C14176
• Unique Ingredient Identifier: A9RLM212CY
• Wikipedia Title: Chlordane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2699943
• LogD (pH = 7.4): 5.2699943
• Log P: 5.2699943
• Molar Refractivity: 80.3794 cm^3
• Polarizability: 31.953968 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 106 °C
• Boiling Point: 175 °C at 1 mmHg
• Density: 1.60 g/cm^3