5-bromo-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 68060
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: C1(=O)NCc2cc(ccc12)Br
• Canonical SMILES: Brc1ccc2c(c1)CNC2=O
• InChI: InChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4H2,(H,10,11)
• InChIKey: WJNKJYJCWXMBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5-bromo-2,3-dihydroisoindol-1-one
• Synonyms: 5-Bromo-2,3-dihydroisoindol-1-one; 5-Bromo-1-isoindolinone; 5-BROMOISOINDOLIN-1-ONE; 5-溴-1-异吲哚酮

Database IDs

• CAS Number: 552330-86-6
• MDL Number: MFCD09701292
• PubChem SID: 162033792
• PubChem CID: 22607119

CALCULATED PROPERTIES

• Acid pKa: 13.788608
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5675421
• LogD (pH = 7.4): 1.567542
• Log P: 1.5675421
• Molar Refractivity: 46.2105 cm^3
• Polarizability: 17.15419 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 96%; 98%