1-(2-bromobenzoyl)pyrrolidine

• ChemBase ID: 87747
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: N1(CCCC1)C(=O)c1ccccc1Br
• Canonical SMILES: Brc1ccccc1C(=O)N1CCCC1
• InChI: InChI=1S/C11H12BrNO/c12-10-6-2-1-5-9(10)11(14)13-7-3-4-8-13/h1-2,5-6H,3-4,7-8H2
• InChIKey: MARIEGBUQWCPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromobenzoyl)pyrrolidine
• IUPAC Traditional name: 1-(2-bromobenzoyl)pyrrolidine
• Synonyms: 1-(2-Bromobenzoyl)pyrrolidine 98%

Database IDs

• CAS Number: 124461-27-4
• MDL Number: MFCD00590304
• PubChem SID: 162074787
• PubChem CID: 786072

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: 22.594484 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240-245°C/75mm

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold