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

• ChemBase ID: 294003
• Molecular Formular: C8H3BrO3
• Molecular Mass: 227.01162
• Monoisotopic Mass: 225.92655596
• SMILES: O=C1OC(=O)c2c1ccc(Br)c2
• Canonical SMILES: Brc1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C8H3BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H
• InChIKey: BCKVHOUUJMYIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-bromo-2-benzofuran-1,3-dione
• Synonyms: 5-Bromoisobenzofuran-1,3-dione

Database IDs

• CAS Number: 86-90-8
• MDL Number: MFCD00191323
• PubChem SID: 180679534
• PubChem CID: 66590

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: 17.104446 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%