1-(2-fluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61271
• Molecular Formular: C10H6FNO2
• Molecular Mass: 191.1585432
• Monoisotopic Mass: 191.03825666
• SMILES: N1(C(=O)C=CC1=O)c1c(F)cccc1
• Canonical SMILES: O=C1C=CC(=O)N1c1ccccc1F
• InChI: InChI=1S/C10H6FNO2/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(12)14/h1-6H
• InChIKey: XKQAFSGPGGEGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2-fluorophenyl)pyrrole-2,5-dione
• Synonyms: 1-(2-Fluorophenyl)-1H-pyrrole-2,5-dione; 1-(2-Fluoro-phenyl)-pyrrole-2,5-dione

Database IDs

• CAS Number: 63566-53-0
• MDL Number: MFCD00033651
• PubChem SID: 162027012
• PubChem CID: 3153602

CALCULATED PROPERTIES

• Log P: 1.3884336
• Molar Refractivity: 48.2421 cm^3
• Polarizability: 17.7194 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.388433
• LogD (pH = 7.4): 1.3884336

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.402

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%