3-(2,4,5-trichlorophenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46470
• Molecular Formular: C11H13Cl4NO
• Molecular Mass: 317.03902
• Monoisotopic Mass: 314.97512476
• SMILES: c1c(c(cc(c1Cl)Cl)Cl)OCC1CNCC1.Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1OCC1CNCC1)Cl.Cl
• InChI: InChI=1S/C11H12Cl3NO.ClH/c12-8-3-10(14)11(4-9(8)13)16-6-7-1-2-15-5-7;/h3-4,7,15H,1-2,5-6H2;1H
• InChIKey: VWWJYHMYMCNYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,5-trichlorophenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2,4,5-trichlorophenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(2,4,5-Trichlorophenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560357
• PubChem SID: 162051233
• PubChem CID: 56830094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08948248
• LogD (pH = 7.4): 0.2480925
• Log P: 3.3290555
• Molar Refractivity: 67.2102 cm^3
• Polarizability: 26.731419 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