bicyclo[2.2.2]octa-2,5,7-triene

• ChemBase ID: 126037
• Molecular Formular: C8H8
• Molecular Mass: 104.14912
• Monoisotopic Mass: 104.06260026
• SMILES: C1=CC2C=CC1C=C2
• Canonical SMILES: C1=CC2C=CC1C=C2
• InChI: InChI=1S/C8H8/c1-2-8-5-3-7(1)4-6-8/h1-8H
• InChIKey: RHCCUQVVABYRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.2]octa-2,5,7-triene
• IUPAC Traditional name: barrelene
• Synonyms: Barrelene

Database IDs

• CAS Number: 500-24-3
• PubChem SID: 162220378
• PubChem CID: 136326
• Chemspider ID: 120100
• Wikipedia Title: Barrelene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6919593
• LogD (pH = 7.4): 1.6919593
• Log P: 1.6919593
• Molar Refractivity: 38.2508 cm^3
• Polarizability: 13.343873 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153.7°C
• Density: 1.013 g/mL