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

• ChemBase ID: 44273
• Molecular Formular: C10H5BrFNO2
• Molecular Mass: 270.0546032
• Monoisotopic Mass: 268.94876863
• SMILES: N1(c2c(cc(cc2)Br)F)C(=O)C=CC1=O
• Canonical SMILES: Brc1ccc(c(c1)F)N1C(=O)C=CC1=O
• InChI: InChI=1S/C10H5BrFNO2/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(13)15/h1-5H
• InChIKey: UZVMHIFRABEFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-fluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(4-bromo-2-fluorophenyl)pyrrole-2,5-dione
• Synonyms: 1-(4-Bromo-2-fluorophenyl)-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD08277325
• PubChem SID: 162049036
• PubChem CID: 24213877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1571856
• LogD (pH = 7.4): 2.157186
• Log P: 2.1571863
• Molar Refractivity: 55.8649 cm^3
• Polarizability: 20.729073 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 98 °C; 97-98°C

Safety Information

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

Product Information

• Purity: >95%