3-nitropyridin-2-ol

• ChemBase ID: 16354
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1(c(nccc1)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccnc1O
• InChI: InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-3H,(H,6,8)
• InChIKey: BOAFCICMVMFLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropyridin-2-ol
• IUPAC Traditional name: 3-nitropyridin-2-ol
• Synonyms: 3-Nitro-2(1H)-pyridone; 2-Hydroxy-3-nitropyridine; 3-Nitro-2-pyridinol; 3-Nitro-2-pyridone; 2-Hydroxy-3-nitropyridine; 3-nitropyridin-2-ol; 3-Nitro-2-pyridinol; 3-硝基-2-吡啶酮; 3-硝基-2-吡啶醇; 2-羟基-3-硝基吡啶

Database IDs

• CAS Number: 6332-56-5
• EC Number: 228-709-2
• MDL Number: MFCD00006270
• Beilstein Number: 124474
• PubChem SID: 160979661; 24851450; 24879858
• PubChem CID: 22793

CALCULATED PROPERTIES

• Acid pKa: 8.557085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9860757
• LogD (pH = 7.4): 0.9577286
• Log P: 0.9864498
• Molar Refractivity: 32.516 cm^3
• Polarizability: 12.046298 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow
• Melting Point: 212 °C (dec.)(lit.); 212°C(dec); ca 220°C dec.

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• RTECS: UU7718000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-68
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H341-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: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C5H4N2O3

DETAILS

Sigma Aldrich - 190616

Packaging
25 g in poly bottle
5 g in glass bottle