3-chloro-5-nitropyridin-4-ol

• ChemBase ID: 32440
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: c1(cncc(c1O)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cncc(c1O)Cl
• InChI: InChI=1S/C5H3ClN2O3/c6-3-1-7-2-4(5(3)9)8(10)11/h1-2H,(H,7,9)
• InChIKey: VEOKYVSPRSTYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-nitropyridin-4-ol
• IUPAC Traditional name: 3-chloro-5-nitropyridin-4-ol
• Synonyms: 3-Chloro-5-nitropyridin-4-ol; 3-Chloro-5-nitropyridin-4-ol

Database IDs

• CAS Number: 31872-64-7
• MDL Number: MFCD11044290
• PubChem SID: 160995747
• PubChem CID: 11850826

CALCULATED PROPERTIES

• Acid pKa: 5.945687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8677139
• LogD (pH = 7.4): -0.20317647
• Log P: 0.99603695
• Molar Refractivity: 37.0073 cm^3
• Polarizability: 14.060783 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C5H3ClN2O3

DETAILS

Sigma Aldrich - ADE000441

Other Notes
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