bicyclo[4.2.0]octa-1,3,5,7-tetraene

• ChemBase ID: 126088
• Molecular Formular: C8H6
• Molecular Mass: 102.13324
• Monoisotopic Mass: 102.04695019
• SMILES: c12ccccc1C=C2
• Canonical SMILES: c1ccc2c(c1)C=C2
• InChI: InChI=1S/C8H6/c1-2-4-8-6-5-7(8)3-1/h1-6H
• InChIKey: WHEATZOONURNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[4.2.0]octa-1,3,5,7-tetraene
• IUPAC Traditional name: benzocyclobutadiene
• Synonyms: Benzocyclobutadiene

Database IDs

• CAS Number: 4026-23-7
• PubChem SID: 162220429
• PubChem CID: 77987
• Chemspider ID: 70373
• Wikipedia Title: Benzocyclobutadiene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3398411
• LogD (pH = 7.4): 2.3398411
• Log P: 2.3398411
• Molar Refractivity: 35.4548 cm^3
• Polarizability: 13.273347 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true