5-hydroxy-2-iodobenzaldehyde

• ChemBase ID: 101812
• Molecular Formular: C7H5IO2
• Molecular Mass: 248.01787
• Monoisotopic Mass: 247.9334274
• SMILES: c1(c(ccc(c1)O)I)C=O
• Canonical SMILES: O=Cc1cc(O)ccc1I
• InChI: InChI=1S/C7H5IO2/c8-7-2-1-6(10)3-5(7)4-9/h1-4,10H
• InChIKey: JRJRYFRHGBHRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-iodobenzaldehyde
• IUPAC Traditional name: 5-hydroxy-2-iodobenzaldehyde
• Synonyms: 5-hydroxy-2-iodobenzaldehyde

Database IDs

• CAS Number: 50765-11-2
• MDL Number: MFCD09025923
• PubChem SID: 162087636
• PubChem CID: 279261

CALCULATED PROPERTIES

• Acid pKa: 8.527443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3107224
• LogD (pH = 7.4): 2.2801025
• Log P: 2.3111274
• Molar Refractivity: 47.9854 cm^3
• Polarizability: 18.125998 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%