3-bromo-1-phenylpyrrolidin-2-one

• ChemBase ID: 134473
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: c1ccc(cc1)N1CCC(C1=O)Br
• Canonical SMILES: BrC1CCN(C1=O)c1ccccc1
• InChI: InChI=1S/C10H10BrNO/c11-9-6-7-12(10(9)13)8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: OXRJWDQGHVJQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-phenylpyrrolidin-2-one
• Synonyms: 3-bromo-1-phenylpyrrolidin-2-one; (±)-3-Bromo-1-phenyl-2-pyrrolidinone; (±)-3-溴-1-苯基-2-吡咯烷酮

Database IDs

• CAS Number: 77868-83-8
• MDL Number: MFCD00800296
• Beilstein Number: 5004253
• PubChem SID: 162228749; 24887274
• PubChem CID: 3465232

CALCULATED PROPERTIES

• Acid pKa: 18.613129
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8982524
• LogD (pH = 7.4): 1.8982524
• Log P: 1.8982524
• Molar Refractivity: 54.4153 cm^3
• Polarizability: 20.879623 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103 °C; 99 - 101°C
• Hydrophobicity(logP): 2.975

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (GC); 95%
• Empirical Formula (Hill Notation): C10H10BrNO