5-bromo-4-fluoro-2H-1,3-benzodioxole

• ChemBase ID: 291267
• Molecular Formular: C7H4BrFO2
• Molecular Mass: 219.0078632
• Monoisotopic Mass: 217.93786959
• SMILES: Fc1c2OCOc2ccc1Br
• Canonical SMILES: Brc1ccc2c(c1F)OCO2
• InChI: InChI=1S/C7H4BrFO2/c8-4-1-2-5-7(6(4)9)11-3-10-5/h1-2H,3H2
• InChIKey: FMEWVPPYMHXEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-fluoro-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-bromo-4-fluoro-2H-1,3-benzodioxole
• Synonyms: 5-Bromo-4-fluorobenzo[d][1,3]dioxole

Database IDs

• CAS Number: 1226808-75-8
• MDL Number: MFCD16295053
• PubChem SID: 180676798
• PubChem CID: 53216233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5079339
• LogD (pH = 7.4): 2.5079339
• Log P: 2.5079339
• Molar Refractivity: 39.6641 cm^3
• Polarizability: 15.62143 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%