5-bromo-3-nitropyridin-2-ol

• ChemBase ID: 18453
• Molecular Formular: C5H3BrN2O3
• Molecular Mass: 218.99292
• Monoisotopic Mass: 217.93270397
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])O)Br
• Canonical SMILES: Brc1cnc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C5H3BrN2O3/c6-3-1-4(8(10)11)5(9)7-2-3/h1-2H,(H,7,9)
• InChIKey: WXRLCVUDLFFTFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-nitropyridin-2-ol
• IUPAC Traditional name: 5-bromo-3-nitropyridin-2-ol
• Synonyms: 5-Bromo-3-nitro-2-pyridinol; 5-Bromo-3-nitro-2(1H)-pyridinone; 5-Bromo-2-hydroxy-3-nitropyridine; 5-Bromo-3-nitro-2-pyridinol; 5-bromo-3-nitropyridin-2-ol; 5-Bromo-3-nitropyridin-2-ol; 5-Bromo-2-hydroxy-3-nitropyridine; 5-溴-3-硝基-2(1H)-吡啶酮; 5-溴-3-硝基-2-吡啶酚; 5-溴-2-羟基-3-硝基吡啶

Database IDs

• CAS Number: 15862-34-7
• EC Number: 239-989-0
• MDL Number: MFCD00023473
• Beilstein Number: 383853
• PubChem SID: 24884355; 160981760
• PubChem CID: 85147

CALCULATED PROPERTIES

• Acid pKa: 8.125393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7541927
• LogD (pH = 7.4): 1.6817489
• Log P: 1.7552024
• Molar Refractivity: 40.1388 cm^3
• Polarizability: 15.165736 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C; 240 °C; 245-248°C; 246-250 °C; 246-250°C
• Hydrophobicity(logP): 0.472

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: > 95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3BrN2O3

DETAILS

Sigma Aldrich - 658448

Packaging
5, 25 g in glass bottle