2-(2-bromophenyl)pyrrolidine

• ChemBase ID: 68106
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: N1C(CCC1)c1c(cccc1)Br
• Canonical SMILES: Brc1ccccc1C1CCCN1
• InChI: InChI=1S/C10H12BrN/c11-9-5-2-1-4-8(9)10-6-3-7-12-10/h1-2,4-5,10,12H,3,6-7H2
• InChIKey: BSLGMIVYENBFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 129540-24-5
• MDL Number: MFCD02663433
• PubChem SID: 162033838
• PubChem CID: 3299348

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.41664368
• LogD (pH = 7.4): 0.62356454
• Log P: 2.7659118
• Molar Refractivity: 54.14 cm^3
• Polarizability: 21.194456 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%