1-(3-chlorophenyl)imidazolidin-2-one

• ChemBase ID: 798508
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: N1(C(=O)NCC1)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C9H9ClN2O/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-3,6H,4-5H2,(H,11,13)
• InChIKey: XQRTVHGPSVYJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)imidazolidin-2-one
• Synonyms: 1-(3-chlorophenyl)imidazolidin-2-one

Database IDs

• CAS Number: 14088-98-3

CALCULATED PROPERTIES

• Acid pKa: 15.58508
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3976725
• LogD (pH = 7.4): 1.3976725
• Log P: 1.3976725
• Molar Refractivity: 50.4461 cm^3
• Polarizability: 19.35236 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%