1-(3-chloro-4-fluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61275
• Molecular Formular: C10H5ClFNO2
• Molecular Mass: 225.6036032
• Monoisotopic Mass: 224.99928431
• SMILES: N1(c2cc(c(cc2)F)Cl)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H5ClFNO2/c11-7-5-6(1-2-8(7)12)13-9(14)3-4-10(13)15/h1-5H
• InChIKey: MALVOABWAGKNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(3-chloro-4-fluorophenyl)pyrrole-2,5-dione
• Synonyms: 1-(3-Chloro-4-fluorophenyl)-1H-pyrrole-2,5-dione; 1-(3-Chloro-4-fluoro-phenyl)-pyrrole-2,5-dione

Database IDs

• CAS Number: 134220-37-4
• MDL Number: MFCD00176541
• PubChem SID: 162027016
• PubChem CID: 543176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9924773
• LogD (pH = 7.4): 1.9924781
• Log P: 1.9924783
• Molar Refractivity: 53.0469 cm^3
• Polarizability: 19.698519 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.383

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%