2-iodo-5-nitropyridine

• ChemBase ID: 142190
• Molecular Formular: C5H3IN2O2
• Molecular Mass: 249.99399
• Monoisotopic Mass: 249.92392535
• SMILES: c1cc(ncc1[N+](=O)[O-])I
• Canonical SMILES: Ic1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C5H3IN2O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H
• InChIKey: SJXWHBQWFBHASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-nitropyridine
• IUPAC Traditional name: 2-iodo-5-nitropyridine
• Synonyms: 2-Iodo-5-nitropyridine; 2-碘-5-硝基吡啶

Database IDs

• CAS Number: 28080-54-8
• MDL Number: MFCD05863241
• PubChem SID: 24883502; 162236420
• PubChem CID: 819492

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6570897
• LogD (pH = 7.4): 1.6570897
• Log P: 1.6570897
• Molar Refractivity: 43.2922 cm^3
• Polarizability: 16.88806 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-168 °C(lit.); 163-168°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3IN2O2

DETAILS

Sigma Aldrich - 647004

Packaging
1 g in glass bottle