2-(4-iodophenoxy)propanedial

• ChemBase ID: 29703
• Molecular Formular: C9H7IO3
• Molecular Mass: 290.05455
• Monoisotopic Mass: 289.94399208
• SMILES: O(C(C=O)C=O)c1ccc(I)cc1
• Canonical SMILES: O=CC(Oc1ccc(cc1)I)C=O
• InChI: InChI=1S/C9H7IO3/c10-7-1-3-8(4-2-7)13-9(5-11)6-12/h1-6,9H
• InChIKey: UYOQONYSKPXZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodophenoxy)propanedial
• IUPAC Traditional name: 2-(4-iodophenoxy)propanedial
• Synonyms: 2-(4-Iodophenoxy)malondialdehyde; 2-(4-Iodophenoxy)malonaldehyde

Database IDs

• MDL Number: MFCD10688277
• PubChem SID: 160993010
• PubChem CID: 45598109

CALCULATED PROPERTIES

• Acid pKa: 5.1026955
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3567594
• LogD (pH = 7.4): -0.34152174
• Log P: 1.8995879
• Molar Refractivity: 56.0976 cm^3
• Polarizability: 21.986446 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false