5-nitropyridin-2-ol

• ChemBase ID: 11798
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1(cnc(cc1)O)[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C5H4N2O3/c8-5-2-1-4(3-6-5)7(9)10/h1-3H,(H,6,8)
• InChIKey: XKWSQIMYNVLGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyridin-2-ol
• IUPAC Traditional name: 5-nitropyridin-2-ol
• Synonyms: 5-Nitro-2-pyridinol; 2-Hydroxy-5-nitropyridine; 2-Hydroxy-5-nitropyridine; 5-Nitropyridin-2-ol; 5-Nitro-2(1H)-pyridone; 5-nitropyridin-2-ol; 5-硝基-2-羟基吡啶; 2-羟基-5-硝基吡啶

Database IDs

• CAS Number: 5418-51-9
• EC Number: 226-525-7
• MDL Number: MFCD00006276
• Beilstein Number: 120352
• PubChem SID: 24895658; 160975105
• PubChem CID: 79453

CALCULATED PROPERTIES

• Acid pKa: 8.932075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98629147
• LogD (pH = 7.4): 0.9740578
• Log P: 0.9864498
• Molar Refractivity: 32.516 cm^3
• Polarizability: 12.043447 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-191 °C(lit.); 188-191°C; 188-191°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C5H4N2O3

DETAILS

Sigma Aldrich - H48808

Packaging
25, 100 g in poly bottle