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

• ChemBase ID: 45923
• Molecular Formular: C15H14BrNO
• Molecular Mass: 304.18176
• Monoisotopic Mass: 303.02587607
• SMILES: c1(c(cc(cc1)c1ccccc1)Br)OC1CNC1
• Canonical SMILES: Brc1cc(ccc1OC1CNC1)c1ccccc1
• InChI: InChI=1S/C15H14BrNO/c16-14-8-12(11-4-2-1-3-5-11)6-7-15(14)18-13-9-17-10-13/h1-8,13,17H,9-10H2
• InChIKey: PRPHGJIQEUMJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559877
• PubChem SID: 162050686
• PubChem CID: 56829602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9277986
• LogD (pH = 7.4): 2.5901563
• Log P: 3.7553914
• Molar Refractivity: 75.7058 cm^3
• Polarizability: 30.923853 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