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

• ChemBase ID: 47238
• Molecular Formular: C10H12BrCl2NO
• Molecular Mass: 313.01838
• Monoisotopic Mass: 310.94793137
• SMILES: c1(c(cc(cc1)Cl)Br)OC1CCNC1.Cl
• Canonical SMILES: Clc1ccc(c(c1)Br)OC1CNCC1.Cl
• InChI: InChI=1S/C10H11BrClNO.ClH/c11-9-5-7(12)1-2-10(9)14-8-3-4-13-6-8;/h1-2,5,8,13H,3-4,6H2;1H
• InChIKey: PMGNNCQWDXJRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561112
• PubChem SID: 162052001
• PubChem CID: 56831098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45704615
• LogD (pH = 7.4): 0.05825928
• Log P: 2.7721703
• Molar Refractivity: 60.2398 cm^3
• Polarizability: 23.882751 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false