5-iodo-3-nitropyridin-2-ol

• ChemBase ID: 29724
• Molecular Formular: C5H3IN2O3
• Molecular Mass: 265.99339
• Monoisotopic Mass: 265.91883997
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])O)I
• Canonical SMILES: Ic1cnc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C5H3IN2O3/c6-3-1-4(8(10)11)5(9)7-2-3/h1-2H,(H,7,9)
• InChIKey: JCNPQYWDKONAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-3-nitropyridin-2-ol
• IUPAC Traditional name: 5-iodo-3-nitropyridin-2-ol
• Synonyms: 5-Iodo-3-nitropyridin-2-ol; 5-Iodo-3-nitropyridin-2-ol; 2-Hydroxy-5-iodo-3-nitropyridine; 5-碘-3-硝基吡啶-2-醇; 2-羟基-5-碘-3-硝基吡啶

Database IDs

• CAS Number: 25391-59-7
• MDL Number: MFCD09743049
• PubChem SID: 160993031
• PubChem CID: 42281384

CALCULATED PROPERTIES

• Acid pKa: 8.133227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9144026
• LogD (pH = 7.4): 1.8431448
• Log P: 1.9153943
• Molar Refractivity: 45.8785 cm^3
• Polarizability: 17.556694 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-256 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3IN2O3

DETAILS

Sigma Aldrich - 701459

Packaging
1 g in glass bottle