1-(2-chloroethyl)imidazolidin-2-one

• ChemBase ID: 58887
• Molecular Formular: C5H9ClN2O
• Molecular Mass: 148.59076
• Monoisotopic Mass: 148.0403406
• SMILES: C1(=O)N(CCN1)CCCl
• Canonical SMILES: ClCCN1CCNC1=O
• InChI: InChI=1S/C5H9ClN2O/c6-1-3-8-4-2-7-5(8)9/h1-4H2,(H,7,9)
• InChIKey: YGSFFDHIYYOVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(2-chloroethyl)imidazolidin-2-one
• Synonyms: 1-(2-Chloroethyl)imidazolidin-2-one; 1-(2-Chloroethyl)imidazolidine-2-one; N-(2-Chloroethyl)imidazolidinone; N-(β-Chloroethyl)-N,N'-ethyleneurea; NSC 76791; 1-(2-Chloroethyl)-2-imidazolidinone

Database IDs

• CAS Number: 2387-20-4
• MDL Number: MFCD09029607
• PubChem SID: 162063650
• PubChem CID: 75435

CALCULATED PROPERTIES

• Acid pKa: 12.759625
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1998408
• LogD (pH = 7.4): -0.19984244
• Log P: -0.19984077
• Molar Refractivity: 35.207 cm^3
• Polarizability: 13.486395 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%; 98%