3-(benzyloxy)-2-chloro-6-(chloromethyl)-4-iodopyridine

• ChemBase ID: 45171
• Molecular Formular: C13H10Cl2INO
• Molecular Mass: 394.03507
• Monoisotopic Mass: 392.91841731
• SMILES: c1(c(nc(cc1I)CCl)Cl)OCc1ccccc1
• Canonical SMILES: ClCc1cc(I)c(c(n1)Cl)OCc1ccccc1
• InChI: InChI=1S/C13H10Cl2INO/c14-7-10-6-11(16)12(13(15)17-10)18-8-9-4-2-1-3-5-9/h1-6H,7-8H2
• InChIKey: IQOYARQNLNWGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2-chloro-6-(chloromethyl)-4-iodopyridine
• IUPAC Traditional name: 3-(benzyloxy)-2-chloro-6-(chloromethyl)-4-iodopyridine
• Synonyms: 3-(Benzyloxy)-2-chloro-6-(chloromethyl)-4-iodopyridine

Database IDs

• MDL Number: MFCD13193073
• PubChem SID: 162049934
• PubChem CID: 45588062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7442555
• LogD (pH = 7.4): 4.7442555
• Log P: 4.7442555
• Molar Refractivity: 83.5502 cm^3
• Polarizability: 32.37711 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%