5-iodo-2H-1,3-benzodioxole

• ChemBase ID: 7524
• Molecular Formular: C7H5IO2
• Molecular Mass: 248.01787
• Monoisotopic Mass: 247.9334274
• SMILES: c1cc(cc2c1OCO2)I
• Canonical SMILES: Ic1ccc2c(c1)OCO2
• InChI: InChI=1S/C7H5IO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
• InChIKey: NMMCBIXYIYQHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-iodo-2H-1,3-benzodioxole
• Synonyms: 5-Iodobenzo[d][1,3]dioxole; 1-Iodo-3,4-methylenedioxybenzene; 5-iodo-2H-1,3-benzodioxole; 3,4-Methylenedioxyiodobenzene; 4-Iodo-1,2-(methylenedioxy)benzene; 5-Iodo-1,3-benzodioxole

Database IDs

• CAS Number: 5876-51-7
• MDL Number: MFCD00079766
• PubChem SID: 160970831
• PubChem CID: 138620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5254238
• LogD (pH = 7.4): 2.5254238
• Log P: 2.5254238
• Molar Refractivity: 45.1874 cm^3
• Polarizability: 18.093052 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Brown Oil
• Boiling Point: 94°C/1mm
• Density: 1.91
• Hydrophobicity(logP): 3.301

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - I708400

1-Iodo-3,4-methylenedioxybenzene is an iodinated benzodioxole used in the preparation of various biologically active compounds such as the antiviral and antitumor agents.

REFERENCES

• Ikeda, M. et al.: Chem. Pharmac. Bull., 47, 983 (1999)