1-(4-bromophenyl)pyrrolidine

• ChemBase ID: 101175
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: N1(c2ccc(cc2)Br)CCCC1
• Canonical SMILES: Brc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C10H12BrN/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8H2
• InChIKey: BVEGBJXZICCEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)pyrrolidine
• IUPAC Traditional name: 1-(4-bromophenyl)pyrrolidine
• Synonyms: 1-(4-bromophenyl)pyrrolidine; N-(4-Bromophenyl)pyrrolidine

Database IDs

• CAS Number: 22090-26-2
• MDL Number: MFCD04112480
• PubChem SID: 162087514
• PubChem CID: 7016457

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1967223
• LogD (pH = 7.4): 3.255043
• Log P: 3.2558398
• Molar Refractivity: 55.6504 cm^3
• Polarizability: 20.831944 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%