3-(2-bromophenyl)pyrrolidine

• ChemBase ID: 799004
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: N1CC(CC1)c1c(cccc1)Br
• Canonical SMILES: Brc1ccccc1C1CNCC1
• InChI: InChI=1S/C10H12BrN/c11-10-4-2-1-3-9(10)8-5-6-12-7-8/h1-4,8,12H,5-7H2
• InChIKey: UDPMAKWIVUVLMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)pyrrolidine
• IUPAC Traditional name: 3-(2-bromophenyl)pyrrolidine
• Synonyms: 3-(2-bromophenyl)pyrrolidine

Database IDs

• CAS Number: 1203686-38-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.75835276
• LogD (pH = 7.4): -0.5599045
• Log P: 2.4804485
• Molar Refractivity: 54.4238 cm^3
• Polarizability: 21.124014 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%