8,9-dibromo-4-oxatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

• ChemBase ID: 56203
• Molecular Formular: C9H8Br2O3
• Molecular Mass: 323.96602
• Monoisotopic Mass: 321.88401812
• SMILES: C1(=O)C2C(C(=O)O1)C1CC2C(C1Br)Br
• Canonical SMILES: O=C1OC(=O)C2C1C1CC2C(C1Br)Br
• InChI: InChI=1S/C9H8Br2O3/c10-6-2-1-3(7(6)11)5-4(2)8(12)14-9(5)13/h2-7H,1H2
• InChIKey: HHFFMUZIOYHTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dibromo-4-oxatricyclo[5.2.1.0^{2,6}]decane-3,5-dione
• IUPAC Traditional name: 8,9-dibromo-4-oxatricyclo[5.2.1.0^{2,6}]decane-3,5-dione
• Synonyms: 5,6-Dibromohexahydro-4,7-methano-2-benzofuran-1,3-dione

Database IDs

• CAS Number: 5455-81-2
• MDL Number: MFCD00464407
• PubChem SID: 162060966
• PubChem CID: 110660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6872762
• LogD (pH = 7.4): 1.6872762
• Log P: 1.6872762
• Molar Refractivity: 54.5204 cm^3
• Polarizability: 22.0231 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false