3-chloro-2-iodo-5-nitropyridine

• ChemBase ID: 43969
• Molecular Formular: C5H2ClIN2O2
• Molecular Mass: 284.43905
• Monoisotopic Mass: 283.88495299
• SMILES: c1c(cnc(c1Cl)I)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)Cl)I
• InChI: InChI=1S/C5H2ClIN2O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H
• InChIKey: FCXUHIMBZWWQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-iodo-5-nitropyridine
• IUPAC Traditional name: 3-chloro-2-iodo-5-nitropyridine
• Synonyms: 3-Chloro-2-iodo-5-nitropyridine

Database IDs

• MDL Number: MFCD11840993
• PubChem SID: 162048732
• PubChem CID: 36995452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2611344
• LogD (pH = 7.4): 2.2611344
• Log P: 2.2611344
• Molar Refractivity: 49.1012 cm^3
• Polarizability: 18.933737 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C; 74-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%