5,6-dibromo-octahydro-2-benzofuran-1,3-dione

• ChemBase ID: 56187
• Molecular Formular: C8H8Br2O3
• Molecular Mass: 311.95532
• Monoisotopic Mass: 309.88401812
• SMILES: C1C(C(CC2C1C(=O)OC2=O)Br)Br
• Canonical SMILES: BrC1CC2C(=O)OC(=O)C2CC1Br
• InChI: InChI=1S/C8H8Br2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h3-6H,1-2H2
• InChIKey: MTFOVFKEUAKPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dibromo-octahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5,6-dibromo-hexahydro-2-benzofuran-1,3-dione
• Synonyms: 5,6-Dibromohexahydro-2-benzofuran-1,3-dione

Database IDs

• CAS Number: 23893-84-7
• MDL Number: MFCD08445355
• PubChem SID: 162060950
• PubChem CID: 91004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8656251
• LogD (pH = 7.4): 1.8656251
• Log P: 1.8656251
• Molar Refractivity: 51.9804 cm^3
• Polarizability: 20.92584 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