2-(4-iodophenoxymethyl)pyridine

• ChemBase ID: 237918
• Molecular Formular: C12H10INO
• Molecular Mass: 311.11837
• Monoisotopic Mass: 310.98071195
• SMILES: n1c(COc2ccc(I)cc2)cccc1
• Canonical SMILES: Ic1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C12H10INO/c13-10-4-6-12(7-5-10)15-9-11-3-1-2-8-14-11/h1-8H,9H2
• InChIKey: WSNQNWKSJHMVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodophenoxymethyl)pyridine
• IUPAC Traditional name: 2-(4-iodophenoxymethyl)pyridine
• Synonyms: 2-(4-iodophenoxymethyl)pyridine

Database IDs

• MDL Number: MFCD14648756
• PubChem SID: 164293828
• PubChem CID: 55029259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.324917
• LogD (pH = 7.4): 3.3326914
• Log P: 3.3327916
• Molar Refractivity: 67.8172 cm^3
• Polarizability: 26.59476 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.595

Product Information

• Purity: 95%