1-hydroxy-3H-1λ3,2-benziodaoxol-3-one

• ChemBase ID: 288621
• Molecular Formular: C7H5IO3
• Molecular Mass: 264.01727
• Monoisotopic Mass: 263.92834202
• SMILES: O=C1O[I](O)c2ccccc12
• Canonical SMILES: O=C1O[I](c2c1cccc2)O
• InChI: InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H
• InChIKey: AZJIXRYFAZOEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3H-1λ^3,2-benziodaoxol-3-one
• IUPAC Traditional name: 1-hydroxy-3-oxobenziodoxole
• Synonyms: 1-Hydroxy-3-oxo-1,3-dihydro-1,2-benzoiodoxole

Database IDs

• CAS Number: 131-62-4
• PubChem SID: 180674152
• PubChem CID: 67231

CALCULATED PROPERTIES

• Acid pKa: 12.80224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9169395
• LogD (pH = 7.4): 1.9169378
• Log P: 1.9169396
• Molar Refractivity: 47.7083 cm^3
• Polarizability: 19.511087 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%