1-(3,4-dichlorophenyl)imidazolidin-2-one

• ChemBase ID: 43718
• Molecular Formular: C9H8Cl2N2O
• Molecular Mass: 231.07862
• Monoisotopic Mass: 230.00136825
• SMILES: N1(C(=O)NCC1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C1NCCN1c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H8Cl2N2O/c10-7-2-1-6(5-8(7)11)13-4-3-12-9(13)14/h1-2,5H,3-4H2,(H,12,14)
• InChIKey: LNOJOHVKUUWHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)imidazolidin-2-one
• Synonyms: 1-(3,4-Dichlorophenyl)tetrahydro-2H-imidazol-2-one; 1-(3,4-Dichlorophenyl)imidazolidin-2-one; 1-(3,4-Dichlorophenyl)tetrahydro-2H-imidazol-2-one

Database IDs

• CAS Number: 52420-29-8
• MDL Number: MFCD08689734
• PubChem SID: 162048481
• PubChem CID: 600046

CALCULATED PROPERTIES

• Acid pKa: 15.585106
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.001717
• LogD (pH = 7.4): 2.001717
• Log P: 2.001717
• Molar Refractivity: 55.2509 cm^3
• Polarizability: 21.31323 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187 °C; 185-187°C

Safety Information

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

Product Information

• Purity: >95%