2-(2-bromophenyl)pyrrolidine hydrochloride

• ChemBase ID: 236707
• Molecular Formular: C10H13BrClN
• Molecular Mass: 262.57392
• Monoisotopic Mass: 260.9919891
• SMILES: c1(C2NCCC2)c(Br)cccc1.Cl
• Canonical SMILES: Brc1ccccc1C1CCCN1.Cl
• InChI: InChI=1S/C10H12BrN.ClH/c11-9-5-2-1-4-8(9)10-6-3-7-12-10;/h1-2,4-5,10,12H,3,6-7H2;1H
• InChIKey: IWYBONFNXVFTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08456883
• PubChem SID: 164292617
• PubChem CID: 14748712

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

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.797

Product Information

• Purity: 95%