3-(4-iodophenoxy)azetidine

• ChemBase ID: 46048
• Molecular Formular: C9H10INO
• Molecular Mass: 275.08627
• Monoisotopic Mass: 274.98071195
• SMILES: N1CC(Oc2ccc(I)cc2)C1
• Canonical SMILES: Ic1ccc(cc1)OC1CNC1
• InChI: InChI=1S/C9H10INO/c10-7-1-3-8(4-2-7)12-9-5-11-6-9/h1-4,9,11H,5-6H2
• InChIKey: NEJYPHMSMQSEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenoxy)azetidine
• IUPAC Traditional name: 3-(4-iodophenoxy)azetidine
• Synonyms: 3-(4-Iodophenoxy)azetidine

Database IDs

• MDL Number: MFCD13559955
• PubChem SID: 162050811
• PubChem CID: 53409313

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5815632
• LogD (pH = 7.4): 1.0688807
• Log P: 2.2683578
• Molar Refractivity: 56.3093 cm^3
• Polarizability: 22.450413 Å^3
• Polar Surface Area: 21.26 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false