1-(2-bromo-4-fluorophenyl)pyrrolidin-2-one

• ChemBase ID: 292167
• Molecular Formular: C10H9BrFNO
• Molecular Mass: 258.0869632
• Monoisotopic Mass: 256.98515413
• SMILES: O=C1N(c2ccc(F)cc2Br)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Br)N1CCCC1=O
• InChI: InChI=1S/C10H9BrFNO/c11-8-6-7(12)3-4-9(8)13-5-1-2-10(13)14/h3-4,6H,1-2,5H2
• InChIKey: HMLLWSUZGBUNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-4-fluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-bromo-4-fluorophenyl)pyrrolidin-2-one
• Synonyms: 1-(2-Bromo-4-fluorophenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 1037150-18-7
• MDL Number: MFCD11189340
• PubChem SID: 180677698
• PubChem CID: 28939408

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2134798
• LogD (pH = 7.4): 2.2134798
• Log P: 2.2134798
• Molar Refractivity: 54.7714 cm^3
• Polarizability: 20.79767 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%