3-(2,4-dichlorophenoxy)azetidine

• ChemBase ID: 46006
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: c1(c(cc(cc1)Cl)Cl)OC1CNC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OC1CNC1
• InChI: InChI=1S/C9H9Cl2NO/c10-6-1-2-9(8(11)3-6)13-7-4-12-5-7/h1-3,7,12H,4-5H2
• InChIKey: PMLDXMJQTBVTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenoxy)azetidine
• IUPAC Traditional name: 3-(2,4-dichlorophenoxy)azetidine
• Synonyms: 3-(2,4-Dichlorophenoxy)azetidine

Database IDs

• MDL Number: MFCD12828794
• PubChem SID: 162050769
• PubChem CID: 53409183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27345774
• LogD (pH = 7.4): 1.3921925
• Log P: 2.5475025
• Molar Refractivity: 52.5564 cm^3
• Polarizability: 21.115147 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false