3-(2-iodophenoxy)azetidine

• ChemBase ID: 46084
• Molecular Formular: C9H10INO
• Molecular Mass: 275.08627
• Monoisotopic Mass: 274.98071195
• SMILES: N1CC(Oc2c(I)cccc2)C1
• Canonical SMILES: Ic1ccccc1OC1CNC1
• InChI: InChI=1S/C9H10INO/c10-8-3-1-2-4-9(8)12-7-5-11-6-7/h1-4,7,11H,5-6H2
• InChIKey: JWODLTMIBDYGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-iodophenoxy)azetidine
• IUPAC Traditional name: 3-(2-iodophenoxy)azetidine
• Synonyms: 3-(2-Iodophenoxy)azetidine

Database IDs

• MDL Number: MFCD13559980
• PubChem SID: 162050847
• PubChem CID: 53409227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.56249
• LogD (pH = 7.4): 1.0982116
• Log P: 2.2683578
• Molar Refractivity: 56.3093 cm^3
• Polarizability: 22.461338 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false