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

• ChemBase ID: 70168
• Molecular Formular: C8H5BrO2
• Molecular Mass: 213.0281
• Monoisotopic Mass: 211.9472914
• SMILES: O1CC(=O)c2c1c(ccc2)Br
• Canonical SMILES: O=C1COc2c1cccc2Br
• InChI: InChI=1S/C8H5BrO2/c9-6-3-1-2-5-7(10)4-11-8(5)6/h1-3H,4H2
• InChIKey: MGCVLLXCJNKGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 7-bromo-2H-1-benzofuran-3-one
• Synonyms: 7-Bromo-3-benzofuranone; 7-Bromo-benzofuran-3-one

Database IDs

• CAS Number: 519018-52-1
• MDL Number: MFCD03160589
• PubChem SID: 162035892
• PubChem CID: 4137896

CALCULATED PROPERTIES

• Acid pKa: 8.013263
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8419756
• LogD (pH = 7.4): 1.7487558
• Log P: 1.8433037
• Molar Refractivity: 43.9877 cm^3
• Polarizability: 16.931627 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+%; 97%