3-(3,4-dichlorophenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46554
• Molecular Formular: C11H14Cl3NO
• Molecular Mass: 282.59396
• Monoisotopic Mass: 281.01409711
• SMILES: c1(cc(OCC2CNCC2)ccc1Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1Cl)OCC1CNCC1.Cl
• InChI: InChI=1S/C11H13Cl2NO.ClH/c12-10-2-1-9(5-11(10)13)15-7-8-3-4-14-6-8;/h1-2,5,8,14H,3-4,6-7H2;1H
• InChIKey: YIHTZADULYBTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(3,4-dichlorophenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(3,4-Dichlorophenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560441
• PubChem SID: 162051317
• PubChem CID: 56830212

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.5145622
• LogD (pH = 7.4): -0.3559523
• Log P: 2.7250109
• Molar Refractivity: 62.4054 cm^3
• Polarizability: 24.78976 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false