4-bromo-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 797872
• Molecular Formular: C8H5BrO2
• Molecular Mass: 213.0281
• Monoisotopic Mass: 211.9472914
• SMILES: O1CC(=O)c2c(cccc12)Br
• Canonical SMILES: O=C1COc2c1c(Br)ccc2
• InChI: InChI=1S/C8H5BrO2/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-3H,4H2
• InChIKey: UIGIMSDONVLDBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 4-bromo-2H-1-benzofuran-3-one
• Synonyms: 4-Bromo-benzofuran-3-one

Database IDs

• CAS Number: 1020966-78-2

CALCULATED PROPERTIES

• Acid pKa: 7.75765
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.840914
• LogD (pH = 7.4): 1.685538
• Log P: 1.8433037
• Molar Refractivity: 43.9877 cm^3
• Polarizability: 16.92745 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%