1-(2-chloroethyl)pyrrolidine-2,5-dione

• ChemBase ID: 33501
• Molecular Formular: C6H8ClNO2
• Molecular Mass: 161.58622
• Monoisotopic Mass: 161.02435618
• SMILES: N1(C(=O)CCC1=O)CCCl
• Canonical SMILES: ClCCN1C(=O)CCC1=O
• InChI: InChI=1S/C6H8ClNO2/c7-3-4-8-5(9)1-2-6(8)10/h1-4H2
• InChIKey: QJZNIHHRDQKAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(2-chloroethyl)pyrrolidine-2,5-dione
• Synonyms: 1-(2-Chloroethyl)pyrrolidine-2,5-dione

Database IDs

• CAS Number: 41212-96-8
• MDL Number: MFCD11164675
• PubChem SID: 160996808
• PubChem CID: 96183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.10530565
• LogD (pH = 7.4): -0.10530565
• Log P: -0.10530565
• Molar Refractivity: 36.5214 cm^3
• Polarizability: 14.296104 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.354

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%