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

• ChemBase ID: 814531
• Molecular Formular: C8H5BrFNO
• Molecular Mass: 230.0338032
• Monoisotopic Mass: 228.95385401
• SMILES: C1(=O)NCc2c1c(cc(c2)Br)F
• Canonical SMILES: Brc1cc(F)c2c(c1)CNC2=O
• InChI: InChI=1S/C8H5BrFNO/c9-5-1-4-3-11-8(12)7(4)6(10)2-5/h1-2H,3H2,(H,11,12)
• InChIKey: ORSGCYDNFXZYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-fluoro-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5-bromo-7-fluoro-2,3-dihydroisoindol-1-one
• Synonyms: 5-bromo-7-fluoroisoindolin-1-one

Database IDs

• CAS Number: 957346-37-1

CALCULATED PROPERTIES

• Acid pKa: 12.406377
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7102439
• LogD (pH = 7.4): 1.7102402
• Log P: 1.710244
• Molar Refractivity: 46.4269 cm^3
• Polarizability: 17.029345 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%