4-hydroxy-2-iodobenzaldehyde

• ChemBase ID: 292401
• Molecular Formular: C7H5IO2
• Molecular Mass: 248.01787
• Monoisotopic Mass: 247.9334274
• SMILES: Oc1cc(I)c(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1I)O
• InChI: InChI=1S/C7H5IO2/c8-7-3-6(10)2-1-5(7)4-9/h1-4,10H
• InChIKey: FSNWAMYECSEIEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-iodobenzaldehyde
• IUPAC Traditional name: 4-hydroxy-2-iodobenzaldehyde
• Synonyms: 4-Hydroxy-2-iodobenzaldehyde

Database IDs

• CAS Number: 90151-01-2
• PubChem SID: 180677932
• PubChem CID: 17953909

CALCULATED PROPERTIES

• Acid pKa: 6.7506514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2875693
• LogD (pH = 7.4): 1.5870303
• Log P: 2.3111274
• Molar Refractivity: 47.9854 cm^3
• Polarizability: 18.125837 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%