2-(4-bromophenyl)pyrrolidine

• ChemBase ID: 70789
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: N1C(CCC1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1CCCN1
• InChI: InChI=1S/C10H12BrN/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h3-6,10,12H,1-2,7H2
• InChIKey: HIJZBROSVFKSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)pyrrolidine
• IUPAC Traditional name: 2-(4-bromophenyl)pyrrolidine
• Synonyms: 2-(4-Bromophenyl)pyrrolidine; 2-(4-BROMO-PHENYL)-PYRROLIDINE

Database IDs

• CAS Number: 383127-22-8
• MDL Number: MFCD02663432
• PubChem SID: 162036499
• PubChem CID: 4281494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.46963042
• LogD (pH = 7.4): -0.1350424
• Log P: 2.7659118
• Molar Refractivity: 54.14 cm^3
• Polarizability: 21.193579 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.797

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%