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

• ChemBase ID: 88120
• Molecular Formular: C8H5BrO2
• Molecular Mass: 213.0281
• Monoisotopic Mass: 211.9472914
• SMILES: O1CC(=O)c2ccc(cc12)Br
• Canonical SMILES: Brc1ccc2c(c1)OCC2=O
• InChI: InChI=1S/C8H5BrO2/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3H,4H2
• InChIKey: CJEHZCSKQCWMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6-bromo-2H-1-benzofuran-3-one
• Synonyms: 6-bromo-2,3-dihydro-1-benzofuran-3-one; 6-Bromo-2,3-dihydrobenzo[b]furan-3-one; 6-Bromobenzo[b]furan-3(2H)-one; 6-Bromobenzofuran-3(2H)-one

Database IDs

• CAS Number: 201809-69-0
• MDL Number: MFCD08437617
• PubChem SID: 162104597
• PubChem CID: 44119520

CALCULATED PROPERTIES

• Acid pKa: 8.117543
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8422587
• LogD (pH = 7.4): 1.767277
• Log P: 1.8433037
• Molar Refractivity: 43.9877 cm^3
• Polarizability: 16.924742 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.263

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%