6,7-dibromo-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 16025
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: O1CCOc2c1cc(c(c2)Br)Br
• Canonical SMILES: Brc1cc2OCCOc2cc1Br
• InChI: InChI=1S/C8H6Br2O2/c9-5-3-7-8(4-6(5)10)12-2-1-11-7/h3-4H,1-2H2
• InChIKey: FTSJTAIEXFMURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dibromo-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6,7-dibromo-2,3-dihydro-1,4-benzodioxine
• Synonyms: 6,7-Dibromobenzo(1,4)dioxan

Database IDs

• CAS Number: 25812-80-0
• MDL Number: MFCD00463506
• PubChem SID: 160979332
• PubChem CID: 2754502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0238836
• LogD (pH = 7.4): 3.0238836
• Log P: 3.0238836
• Molar Refractivity: 52.261 cm^3
• Polarizability: 20.63053 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%