2-(4-bromophenyl)pyrrolidine hydrochloride

• ChemBase ID: 286283
• Molecular Formular: C10H13BrClN
• Molecular Mass: 262.57392
• Monoisotopic Mass: 260.9919891
• SMILES: N1C(c2ccc(cc2)Br)CCC1.Cl
• Canonical SMILES: Brc1ccc(cc1)C1CCCN1.Cl
• InChI: InChI=1S/C10H12BrN.ClH/c11-9-5-3-8(4-6-9)10-2-1-7-12-10;/h3-6,10,12H,1-2,7H2;1H
• InChIKey: MFKFCHQDGBJUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(4-bromophenyl)pyrrolidine hydrochloride
• Synonyms: 2-(4-bromophenyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD11506298
• PubChem SID: 180671814
• PubChem CID: 53407515

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

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.797

Product Information

• Purity: 95%