1-(2-bromoethyl)pyrrolidin-2-one

• ChemBase ID: 57575
• Molecular Formular: C6H10BrNO
• Molecular Mass: 192.0537
• Monoisotopic Mass: 190.99457595
• SMILES: C1CCN(C1=O)CCBr
• Canonical SMILES: BrCCN1CCCC1=O
• InChI: InChI=1S/C6H10BrNO/c7-3-5-8-4-1-2-6(8)9/h1-5H2
• InChIKey: BVAQGSLQZNUFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-bromoethyl)pyrrolidin-2-one
• Synonyms: 1-(2-Bromoethyl)pyrrolidin-2-one; 1-(2-bromoethyl)-2-pyrrolidinone

Database IDs

• CAS Number: 117018-99-2
• MDL Number: MFCD09804536
• PubChem SID: 162062338
• PubChem CID: 14114199

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.49405184
• LogD (pH = 7.4): 0.49405187
• Log P: 0.49405187
• Molar Refractivity: 39.4814 cm^3
• Polarizability: 15.124786 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.335

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%