3-(4-bromophenyl)pyrrolidine hydrochloride

• ChemBase ID: 293090
• Molecular Formular: C10H13BrClN
• Molecular Mass: 262.57392
• Monoisotopic Mass: 260.9919891
• SMILES: Brc1ccc(C2CNCC2)cc1.Cl
• Canonical SMILES: Brc1ccc(cc1)C1CNCC1.Cl
• InChI: InChI=1S/C10H12BrN.ClH/c11-10-3-1-8(2-4-10)9-5-6-12-7-9;/h1-4,9,12H,5-7H2;1H
• InChIKey: ILDBWPNFCRWOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(4-bromophenyl)pyrrolidine hydrochloride
• Synonyms: 3-(4-Bromophenyl)pyrrolidine hydrochloride

Database IDs

• CAS Number: 1187931-39-0
• MDL Number: MFCD09997901
• PubChem SID: 180678621
• PubChem CID: 53407708

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7589442
• LogD (pH = 7.4): -0.5906797
• Log P: 2.4804485
• Molar Refractivity: 54.4238 cm^3
• Polarizability: 21.122543 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%