3-(2-bromo-4-chlorophenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46609
• Molecular Formular: C11H14BrCl2NO
• Molecular Mass: 327.04496
• Monoisotopic Mass: 324.96358143
• SMILES: c1(cc(ccc1OCC1CNCC1)Cl)Br.Cl
• Canonical SMILES: Clc1ccc(c(c1)Br)OCC1CNCC1.Cl
• InChI: InChI=1S/C11H13BrClNO.ClH/c12-10-5-9(13)1-2-11(10)15-7-8-3-4-14-6-8;/h1-2,5,8,14H,3-4,6-7H2;1H
• InChIKey: CNXNQTYYKUDSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-chlorophenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-chlorophenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(2-Bromo-4-chlorophenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560497
• PubChem SID: 162051372
• PubChem CID: 56830294

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34985423
• LogD (pH = 7.4): -0.19124426
• Log P: 2.8897188
• Molar Refractivity: 65.2234 cm^3
• Polarizability: 25.698463 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false