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

• ChemBase ID: 68642
• Molecular Formular: C8H5BrO2
• Molecular Mass: 213.0281
• Monoisotopic Mass: 211.9472914
• SMILES: C1(=O)OCc2ccc(cc12)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C8H5BrO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4H2
• InChIKey: BELKVKMBIAENSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6-bromo-3H-2-benzofuran-1-one
• Synonyms: 6-Bromo-3H-isobenzofuran-1-one

Database IDs

• CAS Number: 19477-73-7
• MDL Number: MFCD03428561
• PubChem SID: 162034372
• PubChem CID: 262235

CALCULATED PROPERTIES

• Acid pKa: 15.239756
• 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: 16.926811 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+%