3-(2-bromo-4-chloro-3,5-dimethylphenoxy)pyrrolidine hydrochloride

• ChemBase ID: 46870
• Molecular Formular: C12H16BrCl2NO
• Molecular Mass: 341.07154
• Monoisotopic Mass: 338.9792315
• SMILES: c1(c(c(cc(c1Cl)C)OC1CCNC1)Br)C.Cl
• Canonical SMILES: Cc1cc(OC2CCNC2)c(c(c1Cl)C)Br.Cl
• InChI: InChI=1S/C12H15BrClNO.ClH/c1-7-5-10(11(13)8(2)12(7)14)16-9-3-4-15-6-9;/h5,9,15H,3-4,6H2,1-2H3;1H
• InChIKey: WNFGOHGQUATPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-chloro-3,5-dimethylphenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-chloro-3,5-dimethylphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(2-Bromo-4-chloro-3,5-dimethylphenoxy)-pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560757
• PubChem SID: 162051633
• PubChem CID: 53409192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5695721
• LogD (pH = 7.4): 1.0796391
• Log P: 3.7990131
• Molar Refractivity: 70.3222 cm^3
• Polarizability: 27.374704 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