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

• ChemBase ID: 71004
• Molecular Formular: C8H3BrO3
• Molecular Mass: 227.01162
• Monoisotopic Mass: 225.92655596
• SMILES: C1(=O)OC(=O)c2c(cccc12)Br
• Canonical SMILES: O=C1OC(=O)c2c1c(Br)ccc2
• InChI: InChI=1S/C8H3BrO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H
• InChIKey: AQBFKBMMIDHCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 4-bromo-2-benzofuran-1,3-dione
• Synonyms: 4-Bromoisobenzofuran-1,3-dione

Database IDs

• CAS Number: 82-73-5
• MDL Number: MFCD09800402
• PubChem SID: 162036712
• PubChem CID: 350255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1913362
• LogD (pH = 7.4): 2.1913362
• Log P: 2.1913362
• Molar Refractivity: 44.9878 cm^3
• Polarizability: 17.107306 Å^3
• Polar Surface Area: 43.37 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%