1-[(4-chlorophenyl)methyl]-5,5-dimethylimidazolidin-2-one

• ChemBase ID: 71042
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: N1(C(=O)NCC1(C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C1NCC(N1Cc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C12H15ClN2O/c1-12(2)8-14-11(16)15(12)7-9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,16)
• InChIKey: XUDCGBBALDNPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-5,5-dimethylimidazolidin-2-one
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-5,5-dimethylimidazolidin-2-one
• Synonyms: 1-[(4-Chlorophenyl)methyl]-5,5-dimethylimidazolidin-2-one

Database IDs

• MDL Number: MFCD22373658
• PubChem SID: 162036748
• PubChem CID: 66545139

CALCULATED PROPERTIES

• Acid pKa: 13.185911
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1613388
• LogD (pH = 7.4): 2.1613383
• Log P: 2.1613388
• Molar Refractivity: 64.3381 cm^3
• Polarizability: 24.86186 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 126 °C; 122-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%