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

• ChemBase ID: 802775
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: c1ccc2CNC(=O)c2c1Br
• Canonical SMILES: O=C1NCc2c1c(Br)ccc2
• InChI: InChI=1S/C8H6BrNO/c9-6-3-1-2-5-4-10-8(11)7(5)6/h1-3H,4H2,(H,10,11)
• InChIKey: XTWPGJGLJLJZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 7-bromo-2,3-dihydroisoindol-1-one
• Synonyms: 7-BROMO-2,3-DIHYDRO-ISOINDOL-1-ONE

Database IDs

• CAS Number: 200049-46-3

CALCULATED PROPERTIES

• Acid pKa: 11.570936
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5675417
• LogD (pH = 7.4): 1.5675161
• Log P: 1.5675421
• Molar Refractivity: 46.2105 cm^3
• Polarizability: 17.15708 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%