6,8-dibromo-2,3-dihydro-1,4-benzodioxin-5-ol

• ChemBase ID: 83365
• Molecular Formular: C8H6Br2O3
• Molecular Mass: 309.93944
• Monoisotopic Mass: 307.86836805
• SMILES: O1c2c(c(cc(c2OCC1)Br)Br)O
• Canonical SMILES: Brc1cc(Br)c(c2c1OCCO2)O
• InChI: InChI=1S/C8H6Br2O3/c9-4-3-5(10)7-8(6(4)11)13-2-1-12-7/h3,11H,1-2H2
• InChIKey: PEAOKNRZIICYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-2,3-dihydro-1,4-benzodioxin-5-ol
• IUPAC Traditional name: 6,8-dibromo-2,3-dihydro-1,4-benzodioxin-5-ol
• Synonyms: 6,8-dibromo-2,3-dihydro-1,4-benzodioxin-5-ol

Database IDs

• MDL Number: MFCD00099400
• PubChem SID: 162070483
• PubChem CID: 2780173

CALCULATED PROPERTIES

• Acid pKa: 8.226909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.719511
• LogD (pH = 7.4): 2.660526
• Log P: 2.7203183
• Molar Refractivity: 54.2419 cm^3
• Polarizability: 21.369871 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true