3-[(2,4-dichlorophenyl)methoxy]pyrrolidine hydrochloride

• ChemBase ID: 47132
• Molecular Formular: C11H14Cl3NO
• Molecular Mass: 282.59396
• Monoisotopic Mass: 281.01409711
• SMILES: c1(c(COC2CCNC2)ccc(c1)Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)COC1CNCC1.Cl
• InChI: InChI=1S/C11H13Cl2NO.ClH/c12-9-2-1-8(11(13)5-9)7-15-10-3-4-14-6-10;/h1-2,5,10,14H,3-4,6-7H2;1H
• InChIKey: GGNMWLWPDGQZSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dichlorophenyl)methoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[(2,4-dichlorophenyl)methoxy]pyrrolidine hydrochloride
• Synonyms: 3-[(2,4-Dichlorobenzyl)oxy]pyrrolidine hydrochloride; 3-((2,4-Dichlorobenzyl)oxy)pyrrolidine hydrochloride

Database IDs

• CAS Number: 1220033-11-3
• MDL Number: MFCD13561014
• PubChem SID: 162051895
• PubChem CID: 56831018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.59324735
• LogD (pH = 7.4): -0.21190792
• Log P: 2.6409104
• Molar Refractivity: 62.5257 cm^3
• Polarizability: 24.779247 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

Product Information

• Purity: 95+%