5-iodo-2,4-dimethoxybenzaldehyde

• ChemBase ID: 797772
• Molecular Formular: C9H9IO3
• Molecular Mass: 292.07043
• Monoisotopic Mass: 291.95964215
• SMILES: c1(c(cc(c(c1)I)OC)OC)C=O
• Canonical SMILES: COc1cc(OC)c(cc1C=O)I
• InChI: InChI=1S/C9H9IO3/c1-12-8-4-9(13-2)7(10)3-6(8)5-11/h3-5H,1-2H3
• InChIKey: RKDRKAVGBBJYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,4-dimethoxybenzaldehyde
• IUPAC Traditional name: 5-iodo-2,4-dimethoxybenzaldehyde
• Synonyms: 5-Iodo-2,4-dimethoxy-benzaldehyde

Database IDs

• CAS Number: 121177-67-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.29935
• LogD (pH = 7.4): 2.29935
• Log P: 2.29935
• Molar Refractivity: 58.9309 cm^3
• Polarizability: 22.55548 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%