11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

• ChemBase ID: 798176
• Molecular Formular: C10H8O
• Molecular Mass: 144.16992
• Monoisotopic Mass: 144.05751488
• SMILES: c1cc2c(cc1)C1C=CC2O1
• Canonical SMILES: C1=CC2OC1c1c2cccc1
• InChI: InChI=1S/C10H8O/c1-2-4-8-7(3-1)9-5-6-10(8)11-9/h1-6,9-10H
• InChIKey: JWCGDNHAPBZVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-oxatricyclo[6.2.1.0^2,^7]undeca-2(7),3,5,9-tetraene
• IUPAC Traditional name: 11-oxatricyclo[6.2.1.0^2,^7]undeca-2(7),3,5,9-tetraene
• Synonyms: 1,4-dihydro-1,4-epoxyNaphthalene

Database IDs

• CAS Number: 573-57-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0754747
• LogD (pH = 7.4): 2.0754747
• Log P: 2.0754747
• Molar Refractivity: 43.8697 cm^3
• Polarizability: 16.686003 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%