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

• ChemBase ID: 45946
• Molecular Formular: C15H14ClNO
• Molecular Mass: 259.73076
• Monoisotopic Mass: 259.07639175
• SMILES: c1(c(OC2CNC2)ccc(c1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)c1ccccc1)OC1CNC1
• InChI: InChI=1S/C15H14ClNO/c16-12-6-7-15(18-13-9-17-10-13)14(8-12)11-4-2-1-3-5-11/h1-8,13,17H,9-10H2
• InChIKey: VWYVMFWKHSUUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-phenylphenoxy)azetidine
• IUPAC Traditional name: 3-(4-chloro-2-phenylphenoxy)azetidine
• Synonyms: 3-Azetidinyl 5-chloro[1,1'-biphenyl]-2-yl ether

Database IDs

• MDL Number: MFCD13559899
• PubChem SID: 162050709
• PubChem CID: 56829604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75105476
• LogD (pH = 7.4): 2.4071538
• Log P: 3.5906832
• Molar Refractivity: 72.8878 cm^3
• Polarizability: 30.163168 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