1-(4-bromobenzoyl)pyrrolidine

• ChemBase ID: 75636
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: N1(CCCC1)C(=O)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)N1CCCC1
• InChI: InChI=1S/C11H12BrNO/c12-10-5-3-9(4-6-10)11(14)13-7-1-2-8-13/h3-6H,1-2,7-8H2
• InChIKey: HVTDUODOHGNXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzoyl)pyrrolidine
• IUPAC Traditional name: 1-(4-bromobenzoyl)pyrrolidine
• Synonyms: (4-Bromophenyl)(pyrrolidin-1-yl)methanone; 1-(4-Bromobenzoyl)pyrrolidine; 1-(4-Bromobenzoyl)pyrrolidine

Database IDs

• CAS Number: 5543-27-1
• MDL Number: MFCD00595283
• PubChem SID: 162040554
• PubChem CID: 819718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4457881
• LogD (pH = 7.4): 2.4457884
• Log P: 2.4457884
• Molar Refractivity: 60.0936 cm^3
• Polarizability: 22.591501 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%