3-(2-chloro-4-ethylphenoxy)azetidine

• ChemBase ID: 45936
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: c1(c(cc(cc1)CC)Cl)OC1CNC1
• Canonical SMILES: CCc1ccc(c(c1)Cl)OC1CNC1
• InChI: InChI=1S/C11H14ClNO/c1-2-8-3-4-11(10(12)5-8)14-9-6-13-7-9/h3-5,9,13H,2,6-7H2,1H3
• InChIKey: NOLPJUPBMMQPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-ethylphenoxy)azetidine
• IUPAC Traditional name: 3-(2-chloro-4-ethylphenoxy)azetidine
• Synonyms: 3-(2-Chloro-4-ethylphenoxy)azetidine

Database IDs

• MDL Number: MFCD13559889
• PubChem SID: 162050699
• PubChem CID: 53409205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.069086656
• LogD (pH = 7.4): 1.7290092
• Log P: 2.901448
• Molar Refractivity: 57.3938 cm^3
• Polarizability: 22.813166 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