3-(2-tert-butyl-4-chlorophenoxy)azetidine

• ChemBase ID: 45942
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: c1(c(OC2CNC2)ccc(c1)Cl)C(C)(C)C
• Canonical SMILES: Clc1ccc(c(c1)C(C)(C)C)OC1CNC1
• InChI: InChI=1S/C13H18ClNO/c1-13(2,3)11-6-9(14)4-5-12(11)16-10-7-15-8-10/h4-6,10,15H,7-8H2,1-3H3
• InChIKey: MADOSDOFQJLIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-tert-butyl-4-chlorophenoxy)azetidine
• IUPAC Traditional name: 3-(2-tert-butyl-4-chlorophenoxy)azetidine
• Synonyms: 3-[2-(tert-Butyl)-4-chlorophenoxy]azetidine

Database IDs

• MDL Number: MFCD13559895
• PubChem SID: 162050705
• PubChem CID: 53409528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6373542
• LogD (pH = 7.4): 2.2870977
• Log P: 3.4885142
• Molar Refractivity: 66.4175 cm^3
• Polarizability: 26.468468 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