4-bromo-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 288803
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: Brc1cccc2c1C(=O)NC2=O
• Canonical SMILES: O=C1NC(=O)c2c1c(Br)ccc2
• InChI: InChI=1S/C8H4BrNO2/c9-5-3-1-2-4-6(5)8(12)10-7(4)11/h1-3H,(H,10,11,12)
• InChIKey: ANENLORAJJKWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-bromo-2H-isoindole-1,3-dione
• Synonyms: 4-Bromoisoindole-1,3-dione

Database IDs

• CAS Number: 70478-63-6
• MDL Number: MFCD15144658
• PubChem SID: 180674334
• PubChem CID: 22607307

CALCULATED PROPERTIES

• Acid pKa: 8.067458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4609674
• LogD (pH = 7.4): 1.3785976
• Log P: 1.4621756
• Molar Refractivity: 46.9376 cm^3
• Polarizability: 17.162271 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%