2-chloro-5-iodo-3-nitropyridine

• ChemBase ID: 78432
• Molecular Formular: C5H2ClIN2O2
• Molecular Mass: 284.43905
• Monoisotopic Mass: 283.88495299
• SMILES: n1c(c(cc(c1)I)[N+](=O)[O-])Cl
• Canonical SMILES: Ic1cnc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C5H2ClIN2O2/c6-5-4(9(10)11)1-3(7)2-8-5/h1-2H
• InChIKey: PIJMRJPJERUFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-iodo-3-nitropyridine
• IUPAC Traditional name: 2-chloro-5-iodo-3-nitropyridine
• Synonyms: 2-Chloro-5-iodo-3-nitropyridine; 2-Chloro-5-iodo-3-nitropyridine; 2-氯-5-碘-3-硝基吡啶

Database IDs

• CAS Number: 426463-05-0
• MDL Number: MFCD04038568
• PubChem SID: 162043199
• PubChem CID: 1514294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4487238
• LogD (pH = 7.4): 2.4487238
• Log P: 2.4487238
• Molar Refractivity: 49.4502 cm^3
• Polarizability: 18.912458 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81 °C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C5H2ClIN2O2

DETAILS

Sigma Aldrich - 720054

Packaging
1 g in glass bottle