1-(4-bromo-3-chlorophenyl)pyrrolidine

• ChemBase ID: 290300
• Molecular Formular: C10H11BrClN
• Molecular Mass: 260.55804
• Monoisotopic Mass: 258.97633904
• SMILES: Clc1cc(N2CCCC2)ccc1Br
• Canonical SMILES: Brc1ccc(cc1Cl)N1CCCC1
• InChI: InChI=1S/C10H11BrClN/c11-9-4-3-8(7-10(9)12)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
• InChIKey: LOFHFDVFVPSKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3-chlorophenyl)pyrrolidine
• IUPAC Traditional name: 1-(4-bromo-3-chlorophenyl)pyrrolidine
• Synonyms: 1-(4-Bromo-3-chlorophenyl)pyrrolidine

Database IDs

• CAS Number: 1291487-20-1
• PubChem SID: 180675831
• PubChem CID: 54758727

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.859107
• LogD (pH = 7.4): 3.8598747
• Log P: 3.8598845
• Molar Refractivity: 60.4552 cm^3
• Polarizability: 22.79515 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%