3-nitropyridin-4-ol

• ChemBase ID: 16353
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1cncc(c1O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnccc1O
• InChI: InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)
• InChIKey: YUWOLBZMQDGRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropyridin-4-ol
• IUPAC Traditional name: 3-nitropyridin-4-ol
• Synonyms: 3-Nitropyridin-4-ol; 3-Nitro-4-pyridinol; 4-Hydroxy-3-nitropyridine; 3-nitropyridin-4-ol; 3-Nitro-4-pyridone; 4-Hydroxy-3-nitropyridine; 3-硝基-4-羟基吡啶; 4-羟基-3-硝基吡啶

Database IDs

• CAS Number: 5435-54-1
• MDL Number: MFCD00051957; MFCD00128874
• Beilstein Number: 1072928
• PubChem SID: 160979660
• PubChem CID: 228506

CALCULATED PROPERTIES

• Acid pKa: 7.2172837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3839661
• LogD (pH = 7.4): 0.0074122916
• Log P: 0.39199227
• Molar Refractivity: 32.2025 cm^3
• Polarizability: 12.040826 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274-276°C; 284 - 286°C; 285 °C (dec.)(lit.); ca 280°C dec.
• Hydrophobicity(logP): -1.349

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H4N2O3

DETAILS

Sigma Aldrich - 495212

Packaging
5 g in glass bottle