6-iodo-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 80487
• Molecular Formular: C8H7IO2
• Molecular Mass: 262.04445
• Monoisotopic Mass: 261.94907746
• SMILES: O1c2c(ccc(c2)I)OCC1
• Canonical SMILES: Ic1ccc2c(c1)OCCO2
• InChI: InChI=1S/C8H7IO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2
• InChIKey: HZTMYTXWFHBHDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-iodo-2,3-dihydro-1,4-benzodioxine
• Synonyms: 6-iodo-2,3-dihydro-1,4-benzodioxine; 1,2-Ethylenedioxy-4-iodobenzene; 6-Iodo-1,4-benzodioxane; 6-碘-1,4-苯并二氧烷

Database IDs

• CAS Number: 57744-67-9
• MDL Number: MFCD00221460
• PubChem SID: 162067607
• PubChem CID: 2776176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4153228
• LogD (pH = 7.4): 2.4153228
• Log P: 2.4153228
• Molar Refractivity: 50.3779 cm^3
• Polarizability: 19.887625 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-102°C/0.25mm

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 95%, remainder mainly 5-isomer; 97%