3-bromo-5-nitropyridin-4-ol

• ChemBase ID: 50538
• Molecular Formular: C5H3BrN2O3
• Molecular Mass: 218.99292
• Monoisotopic Mass: 217.93270397
• SMILES: c1(cncc(c1O)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cncc(c1O)Br
• InChI: InChI=1S/C5H3BrN2O3/c6-3-1-7-2-4(5(3)9)8(10)11/h1-2H,(H,7,9)
• InChIKey: IIIJPRRVYYWKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitropyridin-4-ol
• IUPAC Traditional name: 3-bromo-5-nitropyridin-4-ol
• Synonyms: 3-Bromo-5-nitropyridin-4-ol; 3-Bromo-5-nitropyridin-4-ol

Database IDs

• CAS Number: 31872-65-8
• MDL Number: MFCD08692339; MFCD00770218
• PubChem SID: 162055301
• PubChem CID: 1904593

CALCULATED PROPERTIES

• Acid pKa: 5.940515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0311112
• LogD (pH = 7.4): -0.040894523
• Log P: 1.1607449
• Molar Refractivity: 39.8253 cm^3
• Polarizability: 15.167031 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 332 - 334°C
• Hydrophobicity(logP): -0.459

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000723

Other Notes
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