1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene

• ChemBase ID: 127661
• Molecular Formular: C10H5Cl7
• Molecular Mass: 373.3177
• Monoisotopic Mass: 369.82109392
• SMILES: ClC1C=CC2C3(Cl)C(=C(Cl)C(Cl)(C12)C3(Cl)Cl)Cl
• Canonical SMILES: ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H
• InChIKey: FRCCEHPWNOQAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0^2,^6]deca-3,8-diene
• IUPAC Traditional name: heptachlor
• Synonyms: Heptachlor

Database IDs

• CAS Number: 76-44-8
• PubChem SID: 162221979
• PubChem CID: 3589
• CHEBI ID: 34785
• CHEMBL: 194400
• Chemspider ID: 3463
• KEGG ID: C14185
• Unique Ingredient Identifier: 7GLS9ACN3L
• Wikipedia Title: Heptachlor

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7842917
• LogD (pH = 7.4): 4.7842917
• Log P: 4.7842917
• Molar Refractivity: 76.9295 cm^3
• Polarizability: 29.75074 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-96 °C
• Boiling Point: 135-145 °C at 1-1.5 mmHg
• Density: 1.58 g/cm^3