3-(2,5-dichlorophenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46474
• Molecular Formular: C11H14Cl3NO
• Molecular Mass: 282.59396
• Monoisotopic Mass: 281.01409711
• SMILES: c1(cc(ccc1Cl)Cl)OCC1CNCC1.Cl
• Canonical SMILES: Clc1ccc(c(c1)OCC1CNCC1)Cl.Cl
• InChI: InChI=1S/C11H13Cl2NO.ClH/c12-9-1-2-10(13)11(5-9)15-7-8-3-4-14-6-8;/h1-2,5,8,14H,3-4,6-7H2;1H
• InChIKey: UERJXBPOZIEXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dichlorophenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2,5-dichlorophenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(2,5-Dichlorophenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560361
• PubChem SID: 162051237
• PubChem CID: 56830102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5145622
• LogD (pH = 7.4): -0.35595217
• Log P: 2.7250109
• Molar Refractivity: 62.4054 cm^3
• Polarizability: 24.782013 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