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

• ChemBase ID: 68176
• Molecular Formular: C8H5BrO2
• Molecular Mass: 213.0281
• Monoisotopic Mass: 211.9472914
• SMILES: O1C(=O)c2c(C1)c(ccc2)Br
• Canonical SMILES: O=C1OCc2c1cccc2Br
• InChI: InChI=1S/C8H5BrO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3H,4H2
• InChIKey: MACJSJRQNWAGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102308-43-0
• MDL Number: MFCD06412577
• PubChem SID: 162033908
• PubChem CID: 11593715

CALCULATED PROPERTIES

• Acid pKa: 14.901166
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2967026
• LogD (pH = 7.4): 2.2967026
• Log P: 2.2967026
• Molar Refractivity: 44.2607 cm^3
• Polarizability: 16.927696 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%