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

• ChemBase ID: 45980
• Molecular Formular: C10H11Cl2NO
• Molecular Mass: 232.10644
• Monoisotopic Mass: 231.02176934
• SMILES: c1(c(COC2CNC2)ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)COC1CNC1
• InChI: InChI=1S/C10H11Cl2NO/c11-8-2-1-7(10(12)3-8)6-14-9-4-13-5-9/h1-3,9,13H,4-6H2
• InChIKey: AMEWSFLQLUMBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559922
• PubChem SID: 162050743
• PubChem CID: 53409376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37368676
• LogD (pH = 7.4): 1.1992882
• Log P: 2.5809505
• Molar Refractivity: 57.6603 cm^3
• Polarizability: 22.946213 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