2-chloro-3-iodo-5-nitropyridine

• ChemBase ID: 143182
• Molecular Formular: C5H2ClIN2O2
• Molecular Mass: 284.43905
• Monoisotopic Mass: 283.88495299
• SMILES: c1c(cnc(c1I)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)I)Cl
• InChI: InChI=1S/C5H2ClIN2O2/c6-5-4(7)1-3(2-8-5)9(10)11/h1-2H
• InChIKey: KUMMEUQAQSZVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25391-60-0
• MDL Number: MFCD12028701
• PubChem SID: 162237403
• PubChem CID: 11140639

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: 50.4544 cm^3
• Polarizability: 18.902903 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 714828

Packaging
1 g in glass bottle