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

• ChemBase ID: 804747
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: C1(=O)NC(c2c1ccc(c2)Br)O
• Canonical SMILES: Brc1ccc2c(c1)C(O)NC2=O
• InChI: InChI=1S/C8H6BrNO2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3,8,12H,(H,10,11)
• InChIKey: TVBQCEKYWVTSSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-hydroxy-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one
• Synonyms: 5-BROMO-3-HYDROXYISOINDOLIN-1-ONE

Database IDs

• CAS Number: 573675-39-5

CALCULATED PROPERTIES

• Acid pKa: 12.61553
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2033181
• LogD (pH = 7.4): 1.2033155
• Log P: 1.2033181
• Molar Refractivity: 47.2404 cm^3
• Polarizability: 17.86641 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%