4,5,6,7-tetrabromo-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 76726
• Molecular Formular: C8HBr4NO2
• Molecular Mass: 462.71504
• Monoisotopic Mass: 458.67407628
• SMILES: N1C(=O)c2c(c(c(c(c2Br)Br)Br)Br)C1=O
• Canonical SMILES: O=C1NC(=O)c2c1c(Br)c(c(c2Br)Br)Br
• InChI: InChI=1S/C8HBr4NO2/c9-3-1-2(8(15)13-7(1)14)4(10)6(12)5(3)11/h(H,13,14,15)
• InChIKey: QRFTXHFUNIFHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrabromo-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4,5,6,7-tetrabromo-2H-isoindole-1,3-dione
• Synonyms: 4,5,6,7-Tetrabromo-1H-isoindole-1,3(2H)-dione; 4,5,6,7-Tetrabromoisoindolin-1,3-dione; 3,4,5,6-Tetrabromophthalimide 97%; 4,5,6,7-Tetrabromoisoindole-1,3-dione; 3,4,5,6-Tetrabromophthalimide; 4,5,6,7-四溴异吲哚-1,3-二酮; 3,4,5,6-四溴邻苯二甲酰亚胺

Database IDs

• CAS Number: 24407-32-7
• MDL Number: MFCD00005882
• PubChem SID: 162041629
• PubChem CID: 90490

CALCULATED PROPERTIES

• Acid pKa: 7.5951257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7649326
• LogD (pH = 7.4): 3.5571818
• Log P: 3.7684336
• Molar Refractivity: 69.806 cm^3
• Polarizability: 26.80779 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8HBr4NO2