5-fluoro-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 286453
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: N1C(=O)c2c(C1=O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)NC2=O
• InChI: InChI=1S/C8H4FNO2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,(H,10,11,12)
• InChIKey: DVDRUQOUGHIYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-fluoro-2H-isoindole-1,3-dione
• Synonyms: 5-fluoro-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD00627750
• PubChem SID: 180671984
• PubChem CID: 10899038

CALCULATED PROPERTIES

• Acid pKa: 8.329605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8354502
• LogD (pH = 7.4): 0.78838235
• Log P: 0.83612496
• Molar Refractivity: 39.5312 cm^3
• Polarizability: 13.957325 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.514

Product Information

• Purity: 95%