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

• ChemBase ID: 292711
• Molecular Formular: C11H13Cl2NO
• Molecular Mass: 246.13302
• Monoisotopic Mass: 245.0374194
• SMILES: Clc1cc(Cl)c(COC2CCNC2)cc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)COC1CNCC1
• InChI: InChI=1S/C11H13Cl2NO/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
• InChIKey: IJHMQHBTIMTDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1216252-62-8
• PubChem SID: 180678242
• PubChem CID: 56831019

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

Product Information

• Purity: 95+%