2-(benzyloxy)-4-iodophenol

• ChemBase ID: 161797
• Molecular Formular: C13H11IO2
• Molecular Mass: 326.12971
• Monoisotopic Mass: 325.98037759
• SMILES: c1cc(c(cc1I)OCc1ccccc1)O
• Canonical SMILES: Ic1ccc(c(c1)OCc1ccccc1)O
• InChI: InChI=1S/C13H11IO2/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8,15H,9H2
• InChIKey: SUUAJTJMEHPEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-4-iodophenol
• IUPAC Traditional name: 2-(benzyloxy)-4-iodophenol
• Synonyms: 4-Iodo-2-(phenylmethoxy)phenol; 2-Benzyloxy-4-iodophenol

Database IDs

• CAS Number: 289471-92-7
• PubChem SID: 162255932
• PubChem CID: 15462916

CALCULATED PROPERTIES

• Acid pKa: 9.503116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.165384
• LogD (pH = 7.4): 4.1620383
• Log P: 4.1654267
• Molar Refractivity: 72.4772 cm^3
• Polarizability: 28.101105 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B286405

2-Benzyloxy-4-iodophenol is used in the preparation of isotope labelled Quercetin (Q509500) conjugates.

REFERENCES

• Caldwell, S.T. et al.: Tetraherdron, 56, 4101 (2000)