5-iodo-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 797098
• Molecular Formular: C8H5IO2
• Molecular Mass: 260.02857
• Monoisotopic Mass: 259.9334274
• SMILES: O1CC(=O)c2cc(ccc12)I
• Canonical SMILES: Ic1ccc2c(c1)C(=O)CO2
• InChI: InChI=1S/C8H5IO2/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3H,4H2
• InChIKey: JEHKHXISMMCMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 5-iodo-2H-1-benzofuran-3-one
• Synonyms: 5-Iodo-3(2H)-benzofuranone

Database IDs

• CAS Number: 60770-51-6

CALCULATED PROPERTIES

• Acid pKa: 8.046226
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0022643
• LogD (pH = 7.4): 1.9152005
• Log P: 2.0034955
• Molar Refractivity: 49.7274 cm^3
• Polarizability: 19.293242 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%