3-chloro-5-nitropyridin-2-ol

• ChemBase ID: 43751
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: c1c(cnc(c1Cl)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)Cl)O
• InChI: InChI=1S/C5H3ClN2O3/c6-4-1-3(8(10)11)2-7-5(4)9/h1-2H,(H,7,9)
• InChIKey: GTOXJMNILNYXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-nitropyridin-2-ol
• IUPAC Traditional name: 3-chloro-5-nitropyridin-2-ol
• Synonyms: 3-chloro-5-nitropyridin-2-ol; 3-Chloro-5-nitro-2-pyridinol; 3-Chloro-2-hydroxy-5-nitropyridine

Database IDs

• CAS Number: 22353-38-4
• MDL Number: MFCD06656618
• PubChem SID: 162048514
• PubChem CID: 336289

CALCULATED PROPERTIES

• Acid pKa: 7.63881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5874016
• LogD (pH = 7.4): 1.3966608
• Log P: 1.5904945
• Molar Refractivity: 37.3208 cm^3
• Polarizability: 14.0640955 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C; 187-189°C; 198 - 200°C
• Hydrophobicity(logP): 1.38

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%