1-(4-bromophenyl)pyrrolidin-2-one

• ChemBase ID: 58264
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N1(C(=O)CCC1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C10H10BrNO/c11-8-3-5-9(6-4-8)12-7-1-2-10(12)13/h3-6H,1-2,7H2
• InChIKey: YINFEFUSAQRZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-bromophenyl)pyrrolidin-2-one
• Synonyms: 1-(4-Bromophenyl)pyrrolidin-2-one; 1-(4-Bromophenyl)-2-pyrrolidone; 1-(4-Bromophenyl)pyrrolidin-2-one; 1-(4-溴苯基)吡啶-2-酮

Database IDs

• CAS Number: 7661-32-7
• MDL Number: MFCD00138502
• PubChem SID: 162063027
• PubChem CID: 736110

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.070778
• LogD (pH = 7.4): 2.070778
• Log P: 2.070778
• Molar Refractivity: 54.555 cm^3
• Polarizability: 20.96469 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101°C; 99 - 101°C
• Boiling Point: 98-101°C
• Hydrophobicity(logP): 3.105

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 97%; 98%