5-bromo-2-chloro-4-iodopyridine

• ChemBase ID: 44618
• Molecular Formular: C5H2BrClIN
• Molecular Mass: 318.33755
• Monoisotopic Mass: 316.81038675
• SMILES: c1c(c(cnc1Cl)Br)I
• Canonical SMILES: Clc1ncc(c(c1)I)Br
• InChI: InChI=1S/C5H2BrClIN/c6-3-2-9-5(7)1-4(3)8/h1-2H
• InChIKey: TYBBZOZWSLKHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-4-iodopyridine
• IUPAC Traditional name: 5-bromo-2-chloro-4-iodopyridine
• Synonyms: 5-Bromo-2-chloro-4-iodopyridine

Database IDs

• CAS Number: 401892-47-5
• MDL Number: MFCD09972189
• PubChem SID: 162049381
• PubChem CID: 21865140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2774923
• LogD (pH = 7.4): 3.2774923
• Log P: 3.2774923
• Molar Refractivity: 50.7525 cm^3
• Polarizability: 19.895592 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 150 °C; 149-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%