5-iodobenzene-1,3-dicarbaldehyde

• ChemBase ID: 292924
• Molecular Formular: C8H5IO2
• Molecular Mass: 260.02857
• Monoisotopic Mass: 259.9334274
• SMILES: O=Cc1cc(I)cc(C=O)c1
• Canonical SMILES: O=Cc1cc(C=O)cc(c1)I
• InChI: InChI=1S/C8H5IO2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-5H
• InChIKey: VHOBEKICGDSVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodobenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 5-iodobenzene-1,3-dicarbaldehyde
• Synonyms: 5-Iodoisophthalaldehyde

Database IDs

• CAS Number: 859238-51-0
• PubChem SID: 180678455
• PubChem CID: 70700947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.327195
• LogD (pH = 7.4): 2.327195
• Log P: 2.327195
• Molar Refractivity: 52.5885 cm^3
• Polarizability: 19.38597 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%