1-(2,4-difluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 44203
• Molecular Formular: C10H5F2NO2
• Molecular Mass: 209.1490064
• Monoisotopic Mass: 209.02883485
• SMILES: N1(c2c(cc(cc2)F)F)C(=O)C=CC1=O
• Canonical SMILES: Fc1ccc(c(c1)F)N1C(=O)C=CC1=O
• InChI: InChI=1S/C10H5F2NO2/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(13)15/h1-5H
• InChIKey: WQAYULVQTJAUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2,4-difluorophenyl)pyrrole-2,5-dione
• Synonyms: 1-(2,4-Difluorophenyl)-1H-pyrrole-2,5-dione; N-(2,4-Difluorophenyl)maleimide; 1-(2,4-difluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• CAS Number: 6954-65-0
• MDL Number: MFCD00033652
• PubChem SID: 162048966
• PubChem CID: 249406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5311348
• LogD (pH = 7.4): 1.5311354
• Log P: 1.5311354
• Molar Refractivity: 48.4585 cm^3
• Polarizability: 17.527185 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C
• Hydrophobicity(logP): 1.643

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 91%