4-hydroxy-3-iodobenzaldehyde

• ChemBase ID: 171605
• Molecular Formular: C7H5IO2
• Molecular Mass: 248.01787
• Monoisotopic Mass: 247.9334274
• SMILES: c1c(c(cc(c1)C=O)I)O
• Canonical SMILES: O=Cc1ccc(c(c1)I)O
• InChI: InChI=1S/C7H5IO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H
• InChIKey: KNQVIRRXVOTGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-iodobenzaldehyde
• IUPAC Traditional name: 4-hydroxy-3-iodobenzaldehyde
• Synonyms: 4-Hydroxy-3-iodobenzaldehyde; 4-Hydro-3-iodobenzaldehyde; 4-Formyl-2-iodophenol; 3-Iodo-4-hydroxybenzaldehyde

Database IDs

• CAS Number: 60032-63-5
• PubChem SID: 164227515
• PubChem CID: 968881

CALCULATED PROPERTIES

• Acid pKa: 6.218337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.235736
• LogD (pH = 7.4): 1.1485595
• Log P: 2.3111274
• Molar Refractivity: 47.9854 cm^3
• Polarizability: 18.132515 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 128-130°C

REFERENCES

• Ewing, W.R., et al. : J. Med. Chem., 42, 3557 (1999)