13,16-dichlorotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene

• ChemBase ID: 76924
• Molecular Formular: C16H14Cl2
• Molecular Mass: 277.18836
• Monoisotopic Mass: 276.04725581
• SMILES: Clc1cc2ccc1CCc1ccc(cc1Cl)CC2
• Canonical SMILES: Clc1cc2CCc3ccc(CCc1cc2)c(c3)Cl
• InChI: InChI=1S/C16H14Cl2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2
• InChIKey: KAWOYOQFRXSZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,16-dichlorotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene
• IUPAC Traditional name: 13,16-dichlorotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene
• Synonyms: 5,12-Dichlorotricyclo[8.2.2.2~4,7~]hexadeca-1(12),4,6,10,13,15-hexaene; 4,13-Dichloro[2.2]paracyclophane 97%

Database IDs

• CAS Number: 10366-05-9
• MDL Number: MFCD09038738
• PubChem SID: 162041823
• PubChem CID: 11065727

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.2808146
• LogD (pH = 7.4): 6.2808146
• Log P: 6.2808146
• Molar Refractivity: 78.286 cm^3
• Polarizability: 29.969332 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant