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

• ChemBase ID: 67854
• Molecular Formular: C8H5BrO2
• Molecular Mass: 213.0281
• Monoisotopic Mass: 211.9472914
• SMILES: O1CC(=O)c2c1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CO2
• InChI: InChI=1S/C8H5BrO2/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3H,4H2
• InChIKey: UXUCDQLDYILHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 5-bromo-2H-1-benzofuran-3-one
• Synonyms: 5-Bromo-3(2H)-benzofuranone; 5-Bromobenzofuran-3(2H)-one; 5-Bromocoumaran-3-one; 5-Bromo-1-benzofuran-3(2H)-one; 5-Bromobenzo[b]furan-3(2H)-one; 5-bromo-2,3-dihydro-1-benzofuran-3-one

Database IDs

• CAS Number: 54450-20-3
• MDL Number: MFCD06738724
• PubChem SID: 162033589
• PubChem CID: 10512748

CALCULATED PROPERTIES

• Acid pKa: 8.038593
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8420507
• LogD (pH = 7.4): 1.753595
• Log P: 1.8433037
• Molar Refractivity: 43.9877 cm^3
• Polarizability: 16.924639 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.263

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%