3-(4-iodophenoxymethyl)pyridine

• ChemBase ID: 237960
• Molecular Formular: C12H10INO
• Molecular Mass: 311.11837
• Monoisotopic Mass: 310.98071195
• SMILES: n1cc(COc2ccc(I)cc2)ccc1
• Canonical SMILES: Ic1ccc(cc1)OCc1cccnc1
• InChI: InChI=1S/C12H10INO/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8H,9H2
• InChIKey: HGAIPYBAKIPQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenoxymethyl)pyridine
• IUPAC Traditional name: 3-(4-iodophenoxymethyl)pyridine
• Synonyms: 3-(4-iodophenoxymethyl)pyridine

Database IDs

• MDL Number: MFCD14647695
• PubChem SID: 164293870
• PubChem CID: 60731392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1915817
• LogD (pH = 7.4): 3.2505004
• Log P: 3.2513196
• Molar Refractivity: 68.3394 cm^3
• Polarizability: 26.593771 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 3.595

Product Information

• Purity: 95%