5,6-diiodo-2H-1,3-benzodioxole

• ChemBase ID: 16029
• Molecular Formular: C7H4I2O2
• Molecular Mass: 373.9144
• Monoisotopic Mass: 373.83007537
• SMILES: O1COc2c1cc(c(c2)I)I
• Canonical SMILES: Ic1cc2OCOc2cc1I
• InChI: InChI=1S/C7H4I2O2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3H2
• InChIKey: BXUOIEPSOIEXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diiodo-2H-1,3-benzodioxole
• IUPAC Traditional name: 5,6-diiodo-2H-1,3-benzodioxole
• Synonyms: 5,6-Diiodobenzo(1,3)dioxole

Database IDs

• CAS Number: 5876-52-8
• MDL Number: MFCD06656541
• PubChem SID: 160979336
• PubChem CID: 15185629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4543684
• LogD (pH = 7.4): 3.4543684
• Log P: 3.4543684
• Molar Refractivity: 58.5499 cm^3
• Polarizability: 23.641638 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%