3-[(4-bromophenyl)methyl]pyrrolidine

• ChemBase ID: 796155
• Molecular Formular: C11H14BrN
• Molecular Mass: 240.13956
• Monoisotopic Mass: 239.03096145
• SMILES: N1CC(CC1)Cc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)CC1CNCC1
• InChI: InChI=1S/C11H14BrN/c12-11-3-1-9(2-4-11)7-10-5-6-13-8-10/h1-4,10,13H,5-8H2
• InChIKey: SKTDQMROVIRPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)methyl]pyrrolidine
• IUPAC Traditional name: 3-[(4-bromophenyl)methyl]pyrrolidine
• Synonyms: 3-(4-BroMobenzyl)pyrrolidine

Database IDs

• CAS Number: 1158764-56-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3153298
• LogD (pH = 7.4): -0.20078453
• Log P: 2.925017
• Molar Refractivity: 59.0248 cm^3
• Polarizability: 22.952438 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%