(1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

• ChemBase ID: 125672
• Molecular Formular: C12H8Cl6
• Molecular Mass: 364.90992
• Monoisotopic Mass: 361.87571634
• SMILES: ClC1(Cl)[C@@]2(Cl)C(=C(Cl)[C@]1(Cl)[C@@H]1[C@@H]3C[C@@H](C=C3)[C@H]21)Cl
• Canonical SMILES: ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl
• InChI: InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-
• InChIKey: QBYJBZPUGVGKQQ-SJJAEHHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1^3,^6.0^2,^7]dodeca-4,9-diene
• IUPAC Traditional name: aldrin
• Synonyms: Aldrin

Database IDs

• CAS Number: 309-00-2
• PubChem SID: 162220022
• PubChem CID: 12310947
• Chemspider ID: 10292747
• KEGG ID: C07552
• Unique Ingredient Identifier: OZE3CLY605
• Wikipedia Title: Aldrin

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7292666
• LogD (pH = 7.4): 4.7292666
• Log P: 4.7292666
• Molar Refractivity: 79.7568 cm^3
• Polarizability: 30.72831 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 °C
• Vapor Pressure: 7.5 × 10^-5 mmHg @ 20 °C

Safety Information

• NFPA704:
  

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