3-(2-benzyl-4-chlorophenoxy)azetidine

• ChemBase ID: 46088
• Molecular Formular: C16H16ClNO
• Molecular Mass: 273.75734
• Monoisotopic Mass: 273.09204182
• SMILES: c1(c(OC2CNC2)ccc(c1)Cl)Cc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cc1ccccc1)OC1CNC1
• InChI: InChI=1S/C16H16ClNO/c17-14-6-7-16(19-15-10-18-11-15)13(9-14)8-12-4-2-1-3-5-12/h1-7,9,15,18H,8,10-11H2
• InChIKey: MZRZFPZTJJTRMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-benzyl-4-chlorophenoxy)azetidine
• IUPAC Traditional name: 3-(2-benzyl-4-chlorophenoxy)azetidine
• Synonyms: 3-(2-Benzyl-4-chlorophenoxy)azetidine

Database IDs

• MDL Number: MFCD13559984
• PubChem SID: 162050851
• PubChem CID: 53409189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1858468
• LogD (pH = 7.4): 2.836581
• Log P: 4.035252
• Molar Refractivity: 77.4888 cm^3
• Polarizability: 30.543968 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false