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

• ChemBase ID: 43368
• Molecular Formular: C9H9BrN2O
• Molecular Mass: 241.08456
• Monoisotopic Mass: 239.98982492
• SMILES: C1(=O)N(c2ccc(cc2)Br)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrN2O/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-4H,5-6H2,(H,11,13)
• InChIKey: IQYIOVFMXOWYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 530081-14-2
• MDL Number: MFCD08444010
• PubChem SID: 162048131
• PubChem CID: 18526103

CALCULATED PROPERTIES

• Acid pKa: 15.585322
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5623804
• LogD (pH = 7.4): 1.5623804
• Log P: 1.5623804
• Molar Refractivity: 53.2641 cm^3
• Polarizability: 20.320072 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191 °C; 189-191°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%