4-chloro-3-iodopyridine

• ChemBase ID: 16337
• Molecular Formular: C5H3ClIN
• Molecular Mass: 239.44149
• Monoisotopic Mass: 238.89987478
• SMILES: c1cncc(c1Cl)I
• Canonical SMILES: Clc1ccncc1I
• InChI: InChI=1S/C5H3ClIN/c6-4-1-2-8-3-5(4)7/h1-3H
• InChIKey: GPFGRYFMMHDHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-iodopyridine
• IUPAC Traditional name: 4-chloro-3-iodopyridine
• Synonyms: 4-Chloro-3-iodo-pyridine; 4-Chloro-3-iodopyridine; 4-Chloro-3-iodo-pyridine

Database IDs

• CAS Number: 89167-34-0
• MDL Number: MFCD00234024
• PubChem SID: 160979644
• PubChem CID: 2763163

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2881024
• LogD (pH = 7.4): 2.2885568
• Log P: 2.2885625
• Molar Refractivity: 42.0684 cm^3
• Polarizability: 16.678646 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C5H3ClIN

DETAILS

Sigma Aldrich - ADE000331

Other Notes
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