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

• ChemBase ID: 45929
• Molecular Formular: C15H15BrClNO
• Molecular Mass: 340.6427
• Monoisotopic Mass: 339.00255379
• SMILES: c1(c(OC2CNC2)ccc(c1)Br)c1ccccc1.Cl
• Canonical SMILES: Brc1ccc(c(c1)c1ccccc1)OC1CNC1.Cl
• InChI: InChI=1S/C15H14BrNO.ClH/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;1H
• InChIKey: JRCDHHIXQRXMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20526327
• PubChem SID: 162050692
• PubChem CID: 56777509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9141188
• LogD (pH = 7.4): 2.5693338
• Log P: 3.7553914
• Molar Refractivity: 75.7058 cm^3
• Polarizability: 30.921543 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