tetraiodo-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 52917
• Molecular Formular: C8I4O3
• Molecular Mass: 651.70168
• Monoisotopic Mass: 651.60263586
• SMILES: c1(c(c(c2c(c1I)C(=O)OC2=O)I)I)I
• Canonical SMILES: O=C1OC(=O)c2c1c(I)c(c(c2I)I)I
• InChI: InChI=1S/C8I4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
• InChIKey: UHIMKEGZFOQVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraiodo-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: tetraiodo-2-benzofuran-1,3-dione
• Synonyms: 4,5,6,7-Tetraiodoisobenzofuran-1,3-dione

Database IDs

• CAS Number: 632-80-4
• MDL Number: MFCD00083098
• PubChem SID: 162057680
• PubChem CID: 69441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1383615
• LogD (pH = 7.4): 5.1383615
• Log P: 5.1383615
• Molar Refractivity: 90.815 cm^3
• Polarizability: 36.33019 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%