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

• ChemBase ID: 797677
• Molecular Formular: C8H5BrO2
• Molecular Mass: 213.0281
• Monoisotopic Mass: 211.9472914
• SMILES: C1(=O)OC(c2ccccc12)Br
• Canonical SMILES: O=C1OC(c2c1cccc2)Br
• InChI: InChI=1S/C8H5BrO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7H
• InChIKey: CLMSHAWYULIVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-bromo-3H-2-benzofuran-1-one
• Synonyms: 3-BroMoisobenzofuran-1(3H)-one

Database IDs

• CAS Number: 6940-49-4

CALCULATED PROPERTIES

• Acid pKa: 13.009418
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9864937
• LogD (pH = 7.4): 1.9864926
• Log P: 1.9864937
• Molar Refractivity: 44.022 cm^3
• Polarizability: 16.855013 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%