bicyclo[4.2.0]octa-1,3,5-trien-7-one

• ChemBase ID: 70502
• Molecular Formular: C8H6O
• Molecular Mass: 118.13264
• Monoisotopic Mass: 118.04186481
• SMILES: c12ccccc1C(=O)C2
• Canonical SMILES: O=C1Cc2c1cccc2
• InChI: InChI=1S/C8H6O/c9-8-5-6-3-1-2-4-7(6)8/h1-4H,5H2
• InChIKey: XOGFXHMYHKGOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[4.2.0]octa-1,3,5-trien-7-one; bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
• IUPAC Traditional name: bicyclo[4.2.0]octa-1,3,5-trien-7-one; bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
• Synonyms: Bicyclo[4.2.0]octa-1,3,5-trien-7-one

Database IDs

• CAS Number: 3469-06-5
• MDL Number: MFCD01652340
• PubChem SID: 162036217
• PubChem CID: 137953

CALCULATED PROPERTIES

• Acid pKa: 13.065317
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3919873
• LogD (pH = 7.4): 1.3919864
• Log P: 1.3919873
• Molar Refractivity: 35.1247 cm^3
• Polarizability: 13.332314 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%