1-(2-chloroacetyl)pyrazolidin-3-one

• ChemBase ID: 296540
• Molecular Formular: C5H7ClN2O2
• Molecular Mass: 162.57428
• Monoisotopic Mass: 162.01960515
• SMILES: C1CN(NC1=O)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCC(=O)N1
• InChI: InChI=1S/C5H7ClN2O2/c6-3-5(10)8-2-1-4(9)7-8/h1-3H2,(H,7,9)
• InChIKey: BLMIQDQPRHWOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)pyrazolidin-3-one
• IUPAC Traditional name: 1-(2-chloroacetyl)pyrazolidin-3-one
• Synonyms: 1-Chloroacetyl-3-pyrazolidinone; 1-氯乙酰基-3-吡唑二酮

Database IDs

• MDL Number: MFCD00127084
• PubChem SID: 180682071
• PubChem CID: 2724698

CALCULATED PROPERTIES

• Acid pKa: 8.15371
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.92122906
• LogD (pH = 7.4): -0.982254
• Log P: -0.92037606
• Molar Refractivity: 35.122 cm^3
• Polarizability: 13.665174 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-147°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%