1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene

• ChemBase ID: 169895
• Molecular Formular: C13H8Cl6
• Molecular Mass: 376.92062
• Monoisotopic Mass: 373.87571634
• SMILES: C1(=C(C2(C(CC1(C2(Cl)Cl)Cl)c1ccccc1)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C2(C(C1(Cl)C(C2)c1ccccc1)(Cl)Cl)Cl
• InChI: InChI=1S/C13H8Cl6/c14-9-10(15)12(17)8(7-4-2-1-3-5-7)6-11(9,16)13(12,18)19/h1-5,8H,6H2
• InChIKey: MLGHNAMZGTYPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: 1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
• Synonyms: 1,2,3,4,7,7-Hexachloro-5-phenyl-bicyclo[2.2.1]hept-2-ene; 1,2,3,4,7,7-Hexachloro-5-phenyl-2-norbornene

Database IDs

• CAS Number: 17064-54-9
• PubChem SID: 162264027
• PubChem CID: 71317214

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7688646
• LogD (pH = 7.4): 5.7688646
• Log P: 5.7688646
• Molar Refractivity: 84.1698 cm^3
• Polarizability: 32.656036 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane

DETAILS

Toronto Research Chemicals - H290820

1,2,3,4,7,7-Hexachloro-5-phenyl-2-norbornene is an intermediate in the production of heptene fungicides and flame inhibitors for polymeric materials.