2-(3-bromophenyl)pyrrolidine

• ChemBase ID: 260988
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: c1(C2NCCC2)cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C1CCCN1
• InChI: InChI=1S/C10H12BrN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2
• InChIKey: FIRVFEHVSIYTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 383127-79-5
• MDL Number: MFCD02663522
• PubChem SID: 164316898
• PubChem CID: 4202301

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4691449
• LogD (pH = 7.4): -0.11756577
• Log P: 2.7659118
• Molar Refractivity: 54.14 cm^3
• Polarizability: 21.193605 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

Product Information

• Purity: 95%