1-(4-fluorophenyl)imidazolidin-2-one

• ChemBase ID: 41723
• Molecular Formular: C9H9FN2O
• Molecular Mass: 180.1789632
• Monoisotopic Mass: 180.06989114
• SMILES: C1(=O)N(c2ccc(cc2)F)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)F
• InChI: InChI=1S/C9H9FN2O/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-4H,5-6H2,(H,11,13)
• InChIKey: CDVKZHAXXGTIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(4-fluorophenyl)imidazolidin-2-one
• Synonyms: 1-(4-Fluorophenyl)tetrahydro-2H-imidazol-2-one; 1-(4-Fluorophenyl)imidazolidin-2-one

Database IDs

• CAS Number: 53159-75-4
• MDL Number: MFCD03787796
• PubChem SID: 162046486
• PubChem CID: 1480785

CALCULATED PROPERTIES

• Acid pKa: 15.585465
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9363298
• LogD (pH = 7.4): 0.9363298
• Log P: 0.9363298
• Molar Refractivity: 45.8577 cm^3
• Polarizability: 17.170488 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 °C; 150°C

Safety Information

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

Product Information

• Purity: >95%